Experimental Binding Constants and Energies for 301 Protein-Ligand Complexes
PDB Log Kd delta_G Kd Source Disagreeing source Description
1a42 -9.89 -56.42 1.29E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / brinzolamide 1a42
1aaq -8.41 -47.98 3.89E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / hydroxyethylene isostere 1aaq
1abe -7.03 -40.11 9.33E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Wang et al., J Med Chem, 46, 2287 (2003) (collection) L-arabinose binding protein / L-arabinose 1abe
1abf -5.43 -30.98 3.72E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) L-arabinose binding protein / D-fucose 1abf
1adb -8.41 -47.98 3.89E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) alcohol dehydrogenase / CNAD 1adb
1add -6.74 -38.45 1.82E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) adenosine deaminase / 1-deaza-adenosine 1add
1adf -4.58 -26.13 2.63E-05 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) alcohol dehydrogenase / beta-TAD 1adf
1af2 -3.10 -17.69 7.94E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) cytidine deaminase/uridine- 1af2
1am6 -4.33 -24.70 4.68E-05 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / acetohydroxamate 1am6
1anf -5.46 -31.13 3.50E-06 Quiocho et al., Structure, 5, 997 (1997) (original) maltodextrin binding protein / maltose 1anf
1aoe -9.66 -55.10 2.20E-10 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Dihydrofolate reductase (DHFR) 1aoe
1apb -5.83 -33.26 1.48E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) L-arabinose binding protein / D-fucose 1apb
1apt -9.41 -53.69 3.89E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) penicillopepsin / tetrahedral transition state mimic 1apt
1apu -7.71 -43.99 1.95E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) penicillopepsin / tetrahedral transition state mimic 1apu
1apv -9.00 -51.35 1.00E-09 James et al. Biochemistry, 31,3872 (1992) (original) penicillopepsin / tetrahedral transition state mimic 1apv
1apw -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) penicillopepsin / tetrahedral transition state mimic 1apw
1b5g -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) thrombin / peptide mimetic 1b5g
1ba8 -9.00 -51.35 1.00E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) thrombin / inhibitor 1ba8
1bap -6.87 -39.19 1.35E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) L-arabinose binding protein mutant / L-arabinose 1bap
1bb0 -8.36 -47.70 4.37E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) serine protease/peptide mimetic 1bb0
1bbz -5.82 -33.20 1.51E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ABL tyrosine kinase/peptide ligand- 1bbz
1bcd -3.90 -22.25 1.26E-04 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / trifluoromethane sulphonamide 1bcd
1bcu -5.00 -28.53 1.00E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) thrombin/proflavin- 1bcu
1bhf -4.38 -24.99 4.17E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) tyrosine kinaseP56LCK/ACE-IPA-GLU-GLU- 1bhf
1bll -6.70 -38.22 2.00E-07 Kim & Lipscomb, Biochemistry, 32, 8465 (1993) (original) leucine aminopeptidase / amastatin 1bll
1bn1 -9.34 -53.29 4.57E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bn1
1bn3 -9.89 -56.42 1.29E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bn3
1bn4 -9.31 -53.12 4.90E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bn4
1bnm -10.00 -57.05 1.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnm
1bnn -10.00 -57.05 1.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnn
1bnq -9.49 -54.14 3.24E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnq
1bnt -9.80 -55.91 1.58E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnt
1bnu -9.70 -55.34 2.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnu
1bnv -8.77 -50.03 1.70E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii 1bnv
1bnw -9.08 -51.80 8.32E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) metal human carbonic anhydrase ii 1bnw
1bra -1.82 -10.38 1.51E-02 Wang et al., J Med Chem, 46, 2287 (2003) (collection) trypsin mutant / benzamidine 1bra
1bxo -10.00 -57.05 1.00E-10 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand penicillopepsin/phosphonate inhibitor 1bxo
1bzm -6.03 -34.40 9.33E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) carbonic anhydrase I/sulfonamide drug 1bzm
1c5c -6.96 -39.70 1.10E-07 Hotta et al., J Mol Biol, 302, 1213 (2000) (original) Decarboxylase catalytic antibody 21d8-hapten complex 1c5c
1c5x -6.68 -38.10 2.10E-07 Katz et al., Chem Biol, 7, 299 (2000) (original) urokinase type plasminogen activator / 4-iodobenzo[b]thiophene-2-carboxamidine 1c5x
1cbx -6.35 -36.23 4.47E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) carboxypeptidase A / L-benzylsuccinate  1cbx
1cho -10.56 -60.25 2.75E-11 Zhang et al., J Mol Biol, 267, 707 (1997) (collection)  alpha-chymotrypsin / OMTKY3 1cho
1cil -9.43 -53.80 3.72E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / ETS 1cil
1cim -8.82 -50.32 1.51E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / PTS 1cim
1cin -8.73 -49.81 1.86E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) human carbonic anhydrase ii / MTS 1cin
1ckp -8.22 -46.91 6.00E-09 Gray et al., Science, 281, 533 (1998) (original) cyclin dependent kinase 2 / purvalanol b 1ckp
1cla -5.28 -30.12 5.25E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) chloramphenicol acetyltransferase/ phosphorychloramphenicol 1cla
1cps -6.66 -38.00 2.19E-07 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) carboxypeptidase A / sulfodiimine inhibitor 1cps
1cqp -4.85 -27.67 1.41E-05 Kallen et al., J Mol Biol, 292, 1 (1999) (original) cd11a / lovastatin 1cqp
1csc -7.10 -40.51 7.94E-08 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) citrate synthase / carboxymethyl coenzyme A 1csc
1ctt -4.52 -25.79 3.02E-05 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) cytidine deaminase/3,4-dihydrozebularine 1ctt
1cx2 -8.03 -45.82 9.30E-09 Kurumbail et al., Nature 384, 644 (1996) (original) cyclooxygenase-2 / sc-558 1cx2
1d3d -9.09 -51.88 8.06E-10 Chirgadze et al., Protein Sci, 9, 29 (2000) (original) other ligand thrombin/benzo[B]thiophene inhibitor 1d3d
1d3p -7.39 -42.14 4.12E-08 Chirgadze et al., Protein Sci, 9, 29 (2000) (original) other ligand thrombin/benzo[B]thiophene inhibitor 1d3p
1d3q -6.54 -37.28 2.92E-07 Chirgadze et al., Protein Sci, 9, 29 (2000) (original) other ligand thrombin/benzo[B]thiophene inhibitor 1d3q
1d3t -5.63 -32.14 2.33E-06 Chirgadze et al., Protein Sci, 9, 29 (2000) (original) other ligand thrombin/benzo[B]thiophene inhibitor 1d3t
1d4p -6.30 -35.95 5.00E-07 Chirgadze et al., Protein Sci, 6, 1412 (1997) (original) alpha thrombin / 5-amidinoindole-4-benzylpiperidine  1d4p
1dbb -9.00 -51.35 1.00E-09 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) Antibody - Fab' Fragment Of The Db3 Anti-Steroid Monoclonal Antibody (Igg1, Subgroup 2A, 1)  1dbb
1dbj -7.68 -43.82 2.09E-08 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Antibody - Fab' Fragment Of Monoclonal Antibody Db3 (Igg1, Subgroup 2A, 1) 1dbj
1dbk -8.10 -46.21 7.94E-09 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Antibody - Fab' Fragment Of Monoclonal Antibody Db3 (Igg1, Subgroup 2A, 1) 1dbk
1dbm -9.45 -53.91 3.55E-10 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Antibody - Fab' Fragment Of Monoclonal Antibody Db3 (Igg1, Subgroup 2A, 1) 1dbm
1dd7 -8.66 -49.39 2.20E-09 McMillan et al., Proc Nat Acad Sci USA, 97, 1506 (2000) (original) nitric oxide synthase oxygenase / "1PM" 1dd7
1dg5 -4.06 -23.14 8.80E-05 Li et al., J Mol Biol, 295, 307 (2000) (original) 1dg5
1dhf -7.40 -42.22 3.98E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) dihydrofolate reductase/folate 1dhf
1dih -5.75 -32.80 1.78E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) dihydrodipicolinate reductase / NADPH 1dih
1dmp -9.56 -54.54 2.75E-10 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) HIV-1 Protease (HIV-1 PR) / 450 1dmp
1dog -4.02 -22.93 9.55E-05 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Glucoamylase-471 1dog
1dr1 -5.57 -31.78 2.69E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) dihydrofolate reductase/biopterin 1dr1
1drf -7.44 -42.45 3.63E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) dihydrofolate reductase/folate 1drf
1dwb -2.92 -16.66 1.20E-03 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) Alpha-Thrombin 1dwb
1dwc -7.41 -42.27 3.90E-08 Banner & Hadvary, J Biol Chem, 266, 20085 (1991) (original) Alpha-Thrombin 1dwc
1dwd -8.17 -46.60 6.80E-09 Brandstetter et al., J Mol Biol, 226, 1085 (1992) (original) Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Alpha-Thrombin  1dwd
1dy9 -7.57 -43.18 2.70E-08 Di Marco et al., J Biol Chem, 275, 7152 (2000) (original) helicase ns3 / Boc-glu-leu-fki 1dy9
1e96 -5.22 -29.78 6.03E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) RAC/P67phox 1e96
1ebg -10.83 -61.79 1.48E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) enolase (carbon - oxygen lyase) / phosphonoacetohydroxamate 1ebg
1eed -4.80 -27.38 1.58E-05 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / cyclohexyl renin inhibitor pd125754 1eed
1ejn -5.70 -32.51 2.00E-06 Sperl et al., Proc Nat Acad Sci USA, 97, 5113 (2000) (original) urokinase plasminogen activator / N-(1-adamantyl)-n'-(4-guanidinobenzyl)urea 1ejn
1ela -6.35 -36.23 4.47E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) elastase/TFA-LYS-PRO-ISO 1ela
1elc -7.15 -40.7919 7.08E-08 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Elastase / trifluoroacetyl-l-phenylalanyl-p-isopropylanilide 1elc
1epo -7.96 -45.41 1.10E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / cp-81,282 1epo
1epp -7.17 -40.91 6.76E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / pd-130,693 1epp
1etr -7.41 -42.28 3.89E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) epsilon-thrombin / mqpa 1etr
1ets -8.53 -48.67 2.95E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) epsilon-thrombin / napap 1ets
1ett -6.19 -35.31 6.46E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) epsilon-thrombin / 4-tapap 1ett
1fax -7.39 -42.14 4.11E-08 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Coagulation Factor Xa 1fax
1fbp -4.82 -27.50 1.51E-05 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) fructose-1,6-biphosphatase / AMP 1fbp
1fkb -9.70 -55.34 2.00E-10 Wang et al., J Med Chem, 46, 2287 (2003) (collection) FK506 binding protein / rapamycin 1fkb
1fkf -9.70 -55.34 2.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) FK506 binding protein / FK506  1fkf
1fmo -8.64 -49.29 2.29E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) phosphotransferase/inhibitor PKI 1fmo
1gpy -4.70 -26.81 2.00E-05 Johnson et al., J Mol Biol, 232, 253 (1993) (original) Glycogen Phosphorylase b  1gpy
1hbv -6.37 -36.34 4.27E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / sb203238 1hbv
1hef -9.00 -51.35 1.00E-09 Murthy et al., J Biol Chem, 267, 22770 (1992) (original) HIV-1 protease / skf 108738  1hef
1heg -7.74 -44.18 1.80E-08 Murthy et al., J Biol Chem, 267, 22770 (1992) (original) HIV-1 protease / skf 107457  1heg
1hew -6.00 -34.23 1.00E-06 Cheetham et al., J Mol Biol, 224, 613 (1992) (original) lysozyme / tri-N-acetylchitotriose  1hew
1hge -2.27 -12.94 5.40E-03 Sauter et al., Biochemistry, 31, 9609 (1992) (original) Virus - Hemagglutinin (Bromelain Digested) Mutant 1hge
1hgg -2.49 -14.23 3.20E-03 Sauter et al., Biochemistry, 31, 9609 (1992) (original) Virus - Hemagglutinin (Bromelain Digested) 1hgg
1hgh -2.85 -16.26 1.41E-03 Sauter et al., Biochemistry, 28, 8388 (1989) (original) Virus - Hemagglutinin (Bromelain Digested) 1hgh
1hgi -2.68 -15.28 2.10E-03 Sauter et al., Biochemistry, 31, 9609 (1992) (original) Virus - Hemagglutinin (Bromelain Digested) 1hgi
1hgj -1.66 -9.46 2.20E-02 Sauter et al., Biochemistry, 31, 9609 (1992) (original) Virus - Hemagglutinin (Bromelain Digested) 1hgj
1hpv -9.23 -52.66 5.89E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / vx-478 1hpv
1hri -4.34 -24.76 4.57E-05 Zhang et al., J Mol Biol, 230, 857 (1993) (original) human rhinovirus 14 / antiviral agent sch 38057 1hri
1hsl -7.30 -41.65 5.01E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) histidine binding protein / histidine 1hsl
1htf -8.10 -46.21 7.94E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / gr126045 1htf
1htg -9.69 -55.28 2.04E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / gr137615 1htg
1hvi -10.08 -57.51 8.32E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / a77003 (R,S) 1hvi
1hvj -10.46 -59.68 3.47E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / a78791 (S,-) 1hvj
1hvk -10.12 -57.74 7.59E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / a76928 (S,S)  1hvk
1hvl -9.00 -51.35 1.00E-09 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) HIV-1 protease / a76889 (R,R) 1hvl
1hvr -9.52 -54.31 3.02E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV-1 protease / xk263 1hvr
1hvs -10.08 -57.51 8.32E-11 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) HIV-1 protease (V82A) / A-77003  1hvs
1ida -8.70 -49.63 2.00E-09 Tong et al., Structure 3, 33 (1995) (original) HIV-2 protease / bila 1906 1ida
1ivd -3.12 -17.83 7.50E-04 Jedrzejas et al., Biochemistry, 34, 3144 (1995) (original) sialidase / bana105 1ivd
1jao -5.92 -33.77 1.20E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) matrix metalloproteinase-8 / 3-mercapto-2-benzylpropanoyl-ala-gly-nh2  1jao
1jap -4.72 -26.93 1.90E-05 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) matrix metalloproteinase-8 / pro-leu-gly-hydroxylamine  1jap
1kel -7.28 -41.56 5.20E-08 Hsieh-Wilson et al., PNAS USA, 93, 5363 (1996) (original) catalytic antibody / "AAH" 1kel
1l82 -3.95 -22.5354 1.12E-04 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) lysozyme / benzofuran 1l82
1l83 -3.75 -21.3944 1.78E-04 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) lysozyme / benzene 1l83
1l86 -4.85 -27.67 1.41E-05 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) lysozyme / phenylbutane 1l86
1l87 -3.37 -19.2264 4.27E-04 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) lysozyme / p-xylene 1l87
1lcp -6.64 -37.87 2.30E-07 Strater & Lipscomb, Biochemistry, 34, 9200 (1995) (original) leucine aminopeptidase / L-leucine phosphonic acid  1lcp
1ldm -5.40 -30.81 3.98E-06 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) lactate dehydrogenase / oxamate 1ldm
1lgr -3.07 -17.52 8.49E-04 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) glutamine synthetase / AMP 1lgr
1lyb -11.43 -65.21 3.72E-12 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) cathepsin D / pepstatin  1lyb
1mbi -1.88 -10.73 1.32E-02 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) myoglobin / imidazole 1mbi
1mcb -4.84 -27.60 1.45E-05 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin-peptide 1mcb
1mcf -5.15 -29.36 7.14E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin-peptide 1mcf
1mch -5.15 -29.36 7.14E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin-peptide 1mch
1mcj -3.78 -21.59 1.64E-04 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin-peptide 1mcj
1mcs -4.84 -27.60 1.45E-05 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin-peptide 1mcs
1mdq -5.10 -29.10 7.94E-06 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) maltose binding protein A301GS / maltose 1mdq
1mfc -5.31 -30.30 4.88E-06 Cygler et al., Science, 253, 442 (1991) (original) Antibody -Fab Fragment (Murine Se155-4) / heptasaccharide 1mfc
1mfe -5.32 -30.35 4.79E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) immunoglobulin / D-gal-D-abe-D-man 1mfe
1mmb -9.22 -52.60 6.03E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) matrix metalloproteinase-8 / bb94 1mmb
1mmp -6.24 -35.60 5.75E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) matrilysin / carboxylate inhibitor 1mmp
1mmq -9.00 -51.35 1.00E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) matrilysin / hydroxamate inhibitor 1mmq
1mmr -5.89 -33.60 1.29E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) matrilysin / sulfodiimine inhibitor 1mmr
1mnc -9.00 -51.35 1.00E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Neutrophil Collagenase - Catalytic Domain 1mnc
1mtw -7.39 -42.15 4.10E-08 Stubbs et al., FEBS Letters, 375,103 (1995) (original) Factor Xa 1mtw
1nnb -4.00 -22.82 1.00E-04 Meindl et al., Virology, 58, 457 (1974)  (original) sialidase / 2-deoxy-2,3-dehydro-n-acetyl neuraminic acid 1nnb
1nsc -3.00 -17.12 1.00E-03 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) sialidase / sialic acid 1nsc
1nsd -5.30 -30.24 5.01E-06 Baxter et al., Proteins, 33, 367 (1998) (collection) sialidase / DANA 1nsd
1okl -6.03 -34.41 9.30E-07 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) carbonic anhydrase ii / 5-dimethylamino-naphthalene-1-sulfonamide  1okl
1okm -5.82 -33.20 1.51E-06 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) carbonic anhydrase ii / 4-sulfonamide-[1-(4-aminobutane)]benzamide  1okm
1ola -7.00 -39.94 1.00E-07 Tame et al., Science 264, 1578 (1994) (original) Oligo-Peptide Binding Protein (Oppa) / peptide 1ola
1pgp -5.70 -32.52 2.00E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) 6-phosphogluconate dehydrogenase / 6-phosphogluconic acid 1pgp
1phe -5.70 -32.52 2.00E-06 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Cytochrome P450 / 2-phenylimidazole 1phe
1phf -4.40 -25.10 3.98E-05 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Cytochrome P450-Cam / camphor 4-phenyl imidazole  1phf
1phg -8.66 -49.41 2.19E-09 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Cytochrome P450-Cam / metyapone 1phg
1phh -2.92 -16.66 1.20E-03 Turk et al., FEBS Letters, 287, 133 (1991) (original) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) p-hydroxybenzoate hydroxylase (PHBH) / FAD 1phh
1ppc -6.46 -36.86 3.47E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / NAPAP 1ppc
1pph -6.23 -35.54 5.89E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / 3-TAPAP 1pph
1ppk -7.66 -43.70 2.19E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) penicillopepsin 1ppk
1ppm -5.80 -33.09 1.58E-06 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) penicillopepsin / CBZ-Ala-Ala-Leu-P-(O)Phe-Ome 1ppm
1pso -10.34 -58.99 4.57E-11 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) pepsin / pepstatin 1pso
1pts -3.90 -22.25 1.26E-04 Weber et al., Biochemistry, 31, 9350 (1992) (original) Streptavidin  1pts
1qbr -10.57 -60.29 2.71E-11 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) HIV-1 Protease (HIV-1 PR) / 638 1qbr
1qbt -10.62 -60.59 2.40E-11 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) HIV-1 Protease (HIV-1 PR) / 146 1qbt
1qbu -10.24 -58.40 5.80E-11 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) HIV-1 Protease (HIV-1 PR) / 846 1qbu
1rbp -6.72 -38.34 1.91E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) retinol binding protein / retinol 1rbp
1rgk -4.31 -24.59 4.90E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ribonuclease T1/2¢-AMP 1rgk
1rgl -4.43 -25.27 3.72E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ribonuclease T1/2¢-GMP 1rgl
1rne -9.40 -53.63 3.98E-10 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Bohm, J Comp-Aid Mol Des, 8, 243 (1994) (collection) renin/CGP38560 1rne
1rnt -5.18 -29.55 6.61E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ribonuclease T1/2¢-guanylic acid 1rnt
1rpa -6.00 -34.23 1.00E-06 Lindqvist et al., J Biol Chem, 268, 20744 (1993) (original) prostatic acid phosphatase / tartaric acid 1rpa
1rus -3.08 -17.57 8.32E-04 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) rubisco / 3-phosphoglycerate 1rus
1sbp -6.92 -39.48 1.20E-07 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) sulfate biding protein / sulfate 1sbp
1sln -6.64 -37.87 2.30E-07 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) matrix metalloproteinase-3 1sln
1sta -5.35 -30.52 4.47E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) staphylococcal nuclease  1sta
1stp -12.53 -71.49 2.95E-13 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) streptavidin / biotin 1stp
1tec -10.27 -58.58 5.41E-11 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) thermitase / eglin-c 1tec
1tet -6.20 -35.37 6.31E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) IGG1 monoclonal FAB fragment/CTP3 1tet
1thl -6.42 -36.63 3.80E-07 Holland et al., Biochemistry, 33, 51 (1993) (original) thermolysin / glutaramide derivative 1thl
1tlc -8.05 -45.93 8.91E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thymidylate synthase  1tlc
1tlp -7.56 -43.13 2.75E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thermolysin / phosphoramidon 1tlp
1tmn -7.30 -41.65 5.01E-08 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) thermolysin / N-(1-carboxy-3-phenylpropyl)- L- Leucyl- L-tryptophan  1tmn
1tmt -6.24 -35.60 5.75E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thrombin / peptdide 1tmt
1tng -2.93 -16.72 1.17E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) trypsin / aminomethylcyclohexane 1tng
1tnh -3.37 -19.23 4.27E-04 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / 4-fluorobenzylamine 1tnh
1tni -1.70 -9.70 2.00E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / 4-phenylbutylamine 1tni
1tnj -1.96 -11.18 1.10E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / 2-phenylethylamine 1tnj
1tnk -1.49 -8.50 3.24E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / 3-phenylpropylamine 1tnk
1tnl -1.88 -10.73 1.32E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / tranylcypromine 1tnl
1ulb -2.05 -11.71 8.86E-03 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) purine nucleoside phosphorylase / guanine 1ulb
1uvs -5.40 -30.80 3.99E-06 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) thrombin 1uvs
1uvt -7.64 -43.58 2.30E-08 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) thrombin 1uvt
2abh -6.51 -37.13 3.10E-07 Yao et al., Biochemistry, 35, 2079 (1996) (original) phosphate binding protein / phosphate 2abh
2ak3 -3.86 -22.02 1.38E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) adenylate kinase isoenzyme-3/AMP- 2ak3
2bop -9.40 -53.62 4.00E-10 Hegde et al. Nature, 359, 505 (1992) (original) bovine papillomavirus-1 e2 / DNA 2bop
2cgr -7.28 -41.53 5.25E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) immunoglobulin / antigen   2cgr
2cpp -6.07 -34.63 8.51E-07 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) cytochrome P450Cam / camphor 2cpp
2csc -3.36 -19.17 4.37E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) citrate synthase/D-malate- 2csc
2ctc -3.89 -22.19 1.29E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) carboxypeptidase A / L-phenyl lactate 2ctc
2dbl -8.70 -49.63 2.00E-09 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Immunoglobulin / 5-alpha-pregnane-3-beta-ol-hemisuccinate 2dbl
2dri -6.52 -37.20 3.02E-07 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) D-ribose binding protein / beta-D-ribose 2dri
2er0 -6.40 -36.51 3.98E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin 2er0
2er6 -7.22 -41.19 6.03E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / h-256 2er6
2er7 -9.02 -51.46 9.55E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / h-261 2er7
2er9 -7.81 -44.56 1.55E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin 2er9
2gbp -7.60 -43.36 2.51E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) galactose binding protein - galactose 2gbp
2gpb -2.70 -15.40 2.00E-03 Sprang et al., Biochemistry, 21, 5364 (1982)   (original) glycogen phosphorylase - glucose  2gpb
2h4n -8.70 -49.63 2.00E-09 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) carbonic anhydrase ii  2h4n
2ifb -5.43 -30.98 3.72E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) fatty acid binding protein 2ifb
2kai -9.09 -51.88 8.06E-10 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) kallikrein A 2kai
2mcp -5.23 -29.84 5.89E-06 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) immunoglobulin / phosphocholine
2msb -2.89 -16.47 1.30E-03 Weis et al., Nature, 360, 127 (1992) (original) mannose binding protein A / glycopeptide 2msb
2phh -4.68 -26.70 2.09E-05 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) p-hydroxybenzoate hydrolase / p-hydroxybenzoate 2phh
2phh(2) -3.36 -19.17 4.37E-04 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) p-hydroxybenzoate hydrolase / ADP ribose 2phh(2)
2pk4 -4.32 -24.65 4.79E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) plasminogen kringle 4/aminocaproic- 2pk4
2ptc -13.27 -75.73 5.32E-14 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Beta trypsin 2ptc
2qwb -2.74 -15.63 1.82E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/sialic acid- (neuraminidase protein on surface of influenza virus) 2qwb
2qwc -3.55 -20.25 2.82E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/neu5ac2en- (neuraminidase protein on surface of influenza virus) 2qwc
2qwd -4.85 -27.67 1.41E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/4-amino-neu5ac2en- (neuraminidase protein on surface of influenza virus) 2qwd
2qwe -7.48 -42.67 3.31E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/4-guanidino-neu5ac2en- (neuraminidase protein on surface of influenza virus) 2qwe
2qwf -5.67 -32.35 2.14E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/ligand G20- (neuraminidase protein on surface of influenza virus) 2qwf
2qwg -8.40 -47.92 3.98E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) other ligand neuraminidase/ligand G28- (neuraminidase protein on surface of influenza virus) 2qwg
2r04 -6.22 -35.49 6.02E-07 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) rhinovirus 14 ( HRV 14) 2r04
2sec -10.27 -58.58 5.41E-11 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) subtilisin carlsberg / N-acetyl eglin-c 2sec
2sni -11.59 -66.11 2.59E-12 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) subtilisin novo  2sni
2sns -6.70 -38.22 2.00E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) staphylococcal nuclease/2¢-deoxy-3¢,5¢-diphosphothymidine 2sns
2tgp -13.35 -76.15 4.49E-14 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) trypsinogen / pancreatic trypsin inhibitor 2tgp
2tmn -5.89 -33.60 1.29E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) thermolysin 2tmn
2tsc -8.52 -48.62 3.00E-09 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) thymidylate synthase / CB3717 2tsc
2xim -2.28 -13.01 5.25E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) D-xylose isomerase / xylitol 2xim
2xis -5.82 -33.23 1.50E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) xylose isomerase / xylitol  2xis
2ypi -4.82 -27.52 1.50E-05 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) triosephosphate isomerase / 2-phosphoglycolate  2ypi
3cla -4.94 -28.18 1.15E-05 Wang et al., J Med Chem, 46, 2287 (2003) (collection) chloramphenicol acetyltransferase/chloramphenicol 3cla
3cpa -4.00 -22.82 1.00E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) carboxypeptidase A / glycyl-L-tyrosine 3cpa
3csc -5.15 -29.38 7.08E-06 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) citrate synthase / acetyl coenzyme A 3csc
3dfr -10.30 -58.76 5.01E-11 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) dihydrofolate reductase / methotrexate 3dfr
3er3 -7.11 -40.56 7.76E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin 3er3
3fx2 -9.30 -53.06 5.01E-10 Wang et al., J Med Chem, 46, 2287 (2003) (collection) flavodoxin/riboflavin monophosphate- (electron transport) 3fx2
3gpb -2.70 -15.40 2.00E-03 Martin et al., Biochemistry, 29, 10745 (1990) (original) glycogen phosphorylase B / alpha- D-glucose-1-phosphate 3gpb
3ptb -4.74 -27.04 1.82E-05 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) trypsin / benzamidine 3ptb
3sgb -9.31 -53.14 4.86E-10 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) proteinase B from streptomyces Griseus (SGPB) / OMTKY3 3sgb
3tmn -5.90 -33.66 1.26E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) thermolysin / val-trp 3tmn
3tpi -4.31 -24.59 4.90E-05 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) trypsinogen 3tpi
3ts1 -4.39 -25.07 4.04E-05 Wells & Fersht, Biochemistry,  25, 1881 (1986) (original) tyrosyl-transfer RNA synthetase / tyrosinyl adenylate  3ts1
4cla -5.47 -31.21 3.39E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) chloramphenicol acetyltransferase/chloramphenicol 4cla
4cpa -8.30 -47.36 5.00E-09 Ryan et al., J Biol Chem, 249, 5495 (1974) (original) carboxypeptidase A 4cpa
4dfr -9.70 -55.34 2.00E-10 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) dihydrofolate reductase 4dfr
4er1 -6.63 -37.83 2.34E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin 4er1
4er2 -8.04 -45.8695 9.12E-09 Bohm, J Comp-Aid Mol Des, 8, 243 (1994) (collection) 4er2
4er4 -6.80 -38.80 1.58E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin / h-142 4er4
4fab -8.05 -45.93 8.91E-09 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) IgG kappa Fab 4-4-20 / fluorescein dianion 4fab
4gpb -2.59 -14.75 2.60E-03 Martin et al., Biochemistry, 29, 10745 (1990) (original) glycogen phosphorylase B / 2-fluoro-2-deoxy-alpha- D-glucose-1-phosphate 4gpb
4gr1 -1.70 -9.70 2.00E-02 Bohm, J Comp-Aid Mol Des, 8, 243 (1994) (collection) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) glutathione reductase / rGSSGr 4gr1
4hmg -2.55 -14.55 2.82E-03 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) hemagglutinin ( L226(A)Q ) (bromelain digested) / sialic acid 4hmg
4hvp -6.11 -34.86 7.76E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV -1 protease 4hvp
4phv -9.15 -52.20 7.08E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV -1 protease / VAC 4phv
4sga -3.27 -18.66 5.37E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) proteinase A / Ace-Pro-Ala-Pro-Phe 4sga
4sgb -8.58 -48.95 2.63E-09 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) serine proteinase B / PCI-1 4sgb
4tim -2.16 -12.32 6.92E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) triosephosphate isomerase/2-phosphoglycerate 4tim
4tln -3.72 -21.22 1.91E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) thermolysin / L-leucyl-hydroxylamine 4tln
4tmn -10.20 -58.19 6.31E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thermolysin 4tmn
4tpi -2.85 -16.28 1.40E-03 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) trypsinogen 4tpi
4ts1 -5.60 -31.95 2.51E-06 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Tyr transferase/ Tyr 4ts1
4xia -1.54 -8.79 2.88E-02 Wang et al., J Med Chem, 46, 2287 (2003) (collection) D-xylose isomerase/D-sorbitol 4xia
5abp -6.65 -37.94 2.24E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) L-arabinose binding protein / D-galactose 5abp
5acn -2.80 -15.97 1.58E-03 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) aconitase / tricarballylic acid 5acn
5cna -2.00 -11.41 1.00E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) concanavalin A / alpha-methyl-d-mannopyranoside 5cna
5cpp -5.89 -33.58 1.30E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Cytochrome P450Cam / adamantanone 5cpp
5enl -3.80 -21.68 1.58E-04 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) enolase / 2-phosph-D-glycerate 5enl
5er2 -6.58 -37.54 2.63E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) endothiapepsin 5er2
5gpb -3.15 -18.00 7.00E-04 Martin et al., Biochemistry, 29, 10745 (1990) (original) glycogen phosphorylase B 5gpb
5hvp -7.71 -43.99 1.95E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Morris et al., J Comp Chem, 19, 1639 (1998) (collection) HIV -1 protease / acetyl-pepstatin  5hvp
5p21 -5.32 -30.35 4.79E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ras p21 protein/GPPNP 5p21
5sga -2.85 -16.26 1.41E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) proteinase A / Ace-Pro-Ala-Pro-Tyr 5sga
5tim -2.30 -13.12 5.01E-03 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) triose phosphate isomerase / sulfate 5tim
5tln -6.37 -36.34 4.27E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) thermolysin / HONH-benzylmalonyl-L-alanylglycine-p-nitroanilide 5tln
5tmn -8.05 -45.93 8.91E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thermolysin / peptide 5tmn
5xia -3.52 -20.10 3.00E-04 Collyer et al., J Mol Biol, 212, 211 (1990) (original) D-xylose isomerase /xylitol 5xia
6abp -6.37 -36.34 4.27E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Wang et al., J Med Chem, 46, 2287 (2003) (collection) L-arabinose binding protein mutant / L-arabinose 6abp
6acn -3.00 -17.12 1.00E-03 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) aconitase / tricarballylate 6acn
6apr -7.77 -44.33 1.70E-08 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) rhizopuspepsin / pepstatin 6apr
6cpa -11.53 -65.78 2.95E-12 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) carboxypeptidase  A / ZAF 6cpa
6rnt -2.37 -13.52 4.27E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) ribonuclease T1/2¢-AMP 6rnt
6rsa -5.00 -28.53 1.00E-05 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) ribonuclease / uridinevanadate 6rsa
6tim -3.21 -18.31 6.17E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) triosephosphate isomerase/glycerol-3-phosphate 6tim
6tmn -5.05 -28.81 8.91E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) thermolysin / peptide 6tmn
7abp -6.47 -36.91 3.39E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Wang et al., J Med Chem, 46, 2287 (2003) (collection) L-arabinose binding protein mutant / D-fucose 7abp
7cat -8.00 -45.64 1.00E-08 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) catalase / NADPH 7cat
7cpa -13.97 -79.70 1.07E-14 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) carboxypeptidase  A / FVF 7cpa
7cpp -3.80 -21.68 1.58E-04 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) cytochrome P450 / norcamphor 7cpp
7dfr -7.40 -42.21 3.99E-08 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) dihydrofolate reductase / folate 7dfr
7dfr(2) -4.96 -28.30 1.10E-05 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) DHFR / NADP+ 7dfr(2)
7est -7.60 -43.36 2.51E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) elastase/TFAP 7est
7gpb -5.52 -31.51 3.00E-06 Barford et al. J Mol Biol, 218, 233 (1991) (original) glycogen phosphorylase B (r state) / AMP 7gpb
7hvp -9.63 -54.94 2.34E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) HIV -1 protease 7hvp
7tim -5.40 -30.81 3.98E-06 Wang et al., J Med Chem, 46, 2287 (2003) (collection) triosephosphate isomerase/phosphoglycolohydroxamate 7tim
8abp -8.01 -45.70 9.77E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Wang et al., J Med Chem, 46, 2287 (2003) (collection) L-arabinose binding protein mutant / D-galactose 8abp
8atc -7.57 -43.19 2.69E-08 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) aspartate carbamoyltransferase / PALA 8atc
8cpa -9.15 -52.19 7.11E-10 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) carboxypeptidase  A / AGF 8cpa
8gpb -3.60 -20.55 2.50E-04 Barford et al. J Mol Biol, 218, 233 (1991) (original) glycogen phosphorylase B (T state) / AMP 8gpb
8hvp -9.00 -51.35 1.00E-09 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) HIV-1 protease / U-85548E 8hvp
8xia -2.95 -16.83 1.12E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) D-xylose isomerase/D-xylose 8xia
9aat -8.22 -46.90 6.03E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) aspartate aminotransferase/pyridoxal-5¢-phosphate 9aat
9abp -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) L-arabinose binding protein mutant / D-galactose 9abp
9hvp -8.35 -47.62 4.50E-09 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) HIV-1 Protease (HIV-1 PR)  9hvp
9icd -3.90 -22.27 1.25E-04 Hurley et al., Biochemistry, 30, 8671 (1991) (original) isocitrate dehydrogenase / NADP+  9icd
9ldt -4.74 -27.04 1.82E-05 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) lactate dehydrogenase / oxamate 9ldt
9ldt(2) -5.43 -30.98 3.72E-06 Giordanetto et al., J Chem Inf Comput Sci, 44, 882 (2004) (collection) lactate dehydrogenase / NADH 9ldt(2)