Experimental Binding Constants and Energies for 205 Protein-Ligand Complexes
PDB Log Kd delta_G Kd Source Class Description Disagreeing source
1a42 -9.89 -56.42 1.29E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / brinzolamide 1a42
1aaq -8.41 -47.98 3.89E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / hydroxyethylene isostere 1aaq
1abe -7.03 -40.11 9.33E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein / L-arabinose Wang et al., J Med Chem, 46, 2287 (2003) (collection) 1abe
1abf -5.43 -30.98 3.72E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding 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) adenosine deaminase / 1-deaza-adenosine Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) 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
1am6 -4.33 -24.70 4.68E-05 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / acetohydroxamate 1am6
1anf -5.46 -31.13 3.50E-06 Quiocho et al., Structure, 5, 997 (1997) (original) Sugar Binding 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) Sugar Binding L-arabinose binding protein / D-fucose 1apb
1apt -9.41 -53.69 3.89E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase penicillopepsin / tetrahedral transition state mimic 1apt
1apu -7.71 -43.99 1.95E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase penicillopepsin / tetrahedral transition state mimic 1apu
1apv -9.00 -51.35 1.00E-09 James et al. Biochemistry, 31,3872 (1992) (original) Aspartic Proteinase penicillopepsin / tetrahedral transition state mimic 1apv
1apw -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Aspartic Proteinase penicillopepsin / tetrahedral transition state mimic 1apw
1b5g -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase thrombin / peptide mimetic 1b5g
1ba8 -9.00 -51.35 1.00E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase thrombin / inhibitor 1ba8
1bap -6.87 -39.19 1.35E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein mutant / L-arabinose 1bap
1bcd -3.90 -22.25 1.26E-04 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / trifluoromethane sulphonamide 1bcd
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) Carbonic Anhydrase ii human carbonic anhydrase ii 1bn1
1bn3 -9.89 -56.42 1.29E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bn3
1bn4 -9.31 -53.12 4.90E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bn4
1bnm -10.00 -57.05 1.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnm
1bnn -10.00 -57.05 1.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnn
1bnq -9.49 -54.14 3.24E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnq
1bnt -9.80 -55.91 1.58E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnt
1bnu -9.70 -55.34 2.00E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnu
1bnv -8.77 -50.03 1.70E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii 1bnv
1bra -1.82 -10.38 1.51E-02 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase trypsin mutant / benzamidine 1bra
1cbx -6.35 -36.23 4.47E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase carboxypeptidase A / L-benzylsuccinate 1cbx
1cho -10.56 -60.25 2.75E-11 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Serine Proteinase  alpha-chymotrypsin / OMTKY3 1cho
1cil -9.43 -53.80 3.72E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / ETS 1cil
1cim -8.82 -50.32 1.51E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / PTS 1cim
1cin -8.73 -49.81 1.86E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Carbonic Anhydrase ii human carbonic anhydrase ii / MTS 1cin
1cps -6.66 -38.00 2.19E-07 Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) Metalloproteinase carboxypeptidase A / sulfodiimine inhibitor 1cps
1dbb -9.01 -51.40 9.77E-10 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (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
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) Aspartic Proteinase 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) Sugar Binding Glucoamylase-471 1dog
1dwb -2.92 -16.66 1.20E-03 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) Serine Proteinase Alpha-Thrombin 1dwb
1dwc -7.41 -42.27 3.90E-08 Banner & Hadvary, J Biol Chem, 266, 20085 (1991) (original) Serine Proteinase Alpha-Thrombin 1dwc
1dwd -8.17 -46.60 6.80E-09 Brandstetter et al., J Mol Biol, 226, 1085 (1992) (original) Serine Proteinase Alpha-Thrombin 1dwd
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) Aspartic Proteinase endothiapepsin / cyclohexyl renin inhibitor pd125754 1eed
1epo -7.96 -45.41 1.10E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin / cp-81,282 1epo
1epp -7.17 -40.91 6.76E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin / pd-130,693 1epp
1etr -7.41 -42.28 3.89E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase epsilon-thrombin / mqpa 1etr
1ets -8.53 -48.67 2.95E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase epsilon-thrombin / napap 1ets
1ett -6.19 -35.31 6.46E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase 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) Serine Proteinase Coagulation Factor Xa 1fax
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) FK506 binding protein / FK506 1fkf
1gpy -4.70 -26.81 2.00E-05 Johnson et al., J Mol Biol, 232, 253 (1993) (original) Sugar Binding Glycogen Phosphorylase b 1gpy
1hbv -6.37 -36.34 4.27E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / sb203238 1hbv
1hef -9.00 -51.35 1.00E-09 Murthy et al., J Biol Chem, 267, 22770 (1992) (original) Aspartic Proteinase HIV-1 protease / skf 108738 1hef
1heg -7.74 -44.18 1.80E-08 Murthy et al., J Biol Chem, 267, 22770 (1992) (original) Aspartic Proteinase HIV-1 protease / skf 107457 1heg
1hew -6.00 -34.23 1.00E-06 Cheetham et al., J Mol Biol, 224, 613 (1992) (original) Sugar Binding 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) Aspartic Proteinase 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) Aspartic Proteinase HIV-1 protease / gr126045 1htf
1htg -9.69 -55.28 2.04E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / gr137615 1htg
1hvi -10.08 -57.51 8.32E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / a77003 (R,S) 1hvi
1hvj -10.46 -59.68 3.47E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / a78791 (S,-) 1hvj
1hvk -10.12 -57.74 7.59E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / a76928 (S,S) 1hvk
1hvl -9.01 -51.40 9.77E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / a76889 (R,R) 1hvl
1hvr -9.52 -54.31 3.02E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV-1 protease / xk263 1hvr
1jao -5.92 -33.77 1.20E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase 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) Metalloproteinase matrix metalloproteinase-8 / pro-leu-gly-hydroxylamine 1jap
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) Aspartic Proteinase 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
1mfc -5.31 -30.30 4.88E-06 Cygler et al., Science, 253, 442 (1991) (original) Sugar Binding 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) Sugar Binding 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) Metalloproteinase matrix metalloproteinase-8 / bb94 1mmb
1mmp -6.24 -35.60 5.75E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase matrilysin / carboxylate inhibitor 1mmp
1mmr -5.89 -33.60 1.29E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase matrilysin / sulfodiimine inhibitor 1mmr
1mnc -9.00 -51.35 1.00E-09 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Metalloproteinase Neutrophil Collagenase - Catalytic Domain 1mnc
1mtw -7.39 -42.15 4.10E-08 Stubbs et al., FEBS Letters, 375,103 (1995) (original) Serine Proteinase Factor Xa 1mtw
1nnb -4.00 -22.82 1.00E-04 Meindl et al., Virology, 58, 457 (1974) (original) Sugar Binding sialidase / 2-deoxy-2,3-dehydro-n-acetyl neuraminic acid Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) 1nnb
1nsc -3.00 -17.12 1.00E-03 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Sugar Binding sialidase / sialic acid 1nsc
1nsd -5.30 -30.24 5.01E-06 Baxter et al., Proteins, 33, 367 (1998) (collection) Sugar Binding 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 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 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
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) p-Hydroxybenzoate Hydroxylase (PHBH) 1phh
1ppc -6.46 -36.86 3.47E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / NAPAP 1ppc
1pph -6.23 -35.54 5.89E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / 3-TAPAP 1pph
1ppk -7.66 -43.70 2.19E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase penicillopepsin 1ppk
1qbr -10.57 -60.29 2.71E-11 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Aspartic Proteinase 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) Aspartic Proteinase 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) Aspartic Proteinase 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
1rpa -6.00 -34.23 1.00E-06 Lindqvist et al., J Biol Chem, 268, 20744 (1993) (original) prostatic acid phosphatase / tartaric acid 1rpa
1sln -6.64 -37.87 2.30E-07 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Metalloproteinase matrix metalloproteinase-3 1sln
1stp -12.53 -71.49 2.95E-13 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) streptavidin / biotin Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) 1stp
1tec -10.27 -58.58 5.41E-11 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Serine Proteinase 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) Metalloproteinase 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) Metalloproteinase thermolysin / phosphoramidon 1tlp
1tmn -7.30 -41.65 5.01E-08 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) Metalloproteinase 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) Serine Proteinase thrombin / peptdide 1tmt
1tng -2.93 -16.72 1.17E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase trypsin / aminomethylcyclohexane 1tng
1tnh -3.37 -19.23 4.27E-04 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / 4-fluorobenzylamine 1tnh
1tni -1.70 -9.70 2.00E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / 4-phenylbutylamine 1tni
1tnj -1.96 -11.18 1.10E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / 2-phenylethylamine 1tnj
1tnk -1.49 -8.50 3.24E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / 3-phenylpropylamine 1tnk
1tnl -1.88 -10.73 1.32E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Serine Proteinase trypsin / tranylcypromine 1tnl
1ulb -2.05 -11.71 8.86E-03 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) purine nucleoside phosphorylase / guanine Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) 1ulb
1uvs -5.40 -30.80 3.99E-06 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Serine Proteinase thrombin 1uvs
1uvt -7.64 -43.58 2.30E-08 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Serine Proteinase thrombin 1uvt
2abh -6.51 -37.13 3.10E-07 Yao et al., Biochemistry, 35, 2079 (1996) (original) phosphate binding protein / phosphate 2abh
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
2ctc -3.89 -22.19 1.29E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Metalloproteinase 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
2er0 -6.40 -36.51 3.98E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin 2er0
2er6 -7.22 -41.19 6.03E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin / h-256 2er6
2er7 -9.02 -51.46 9.55E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin / h-261 2er7
2er9 -7.81 -44.56 1.55E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin 2er9
2gbp -7.60 -43.36 2.51E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding galactose binding protein - galactose 2gbp
2gpb -2.70 -15.40 2.00E-03 Sprang et al., Biochemistry, 21, 5364 (1982)  (original) Sugar Binding 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 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) Serine Proteinase kallikrein A 2kai
2mcp -5.23 -29.84 5.89E-06 Morris et al., J Comp Chem, 19, 1639 (1998) (collection) Immunoglobulin 2mcp
2msb -2.89 -16.47 1.30E-03 Weis et al., Nature, 360, 127 (1992) (original) Sugar Binding 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 2phh
2ptc -13.27 -75.73 5.32E-14 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Serine Proteinase Beta trypsin 2ptc
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) Serine Proteinase 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) Serine Proteinase subtilisin novo 2sni
2tgp -13.35 -76.15 4.49E-14 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Serine Proteinase trypsinogen / pancreatic trypsin inhibitor 2tgp
2tmn -5.89 -33.60 1.29E-06 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase thermolysin Bohm, J Comp-Aid Mol Des, 12, 309 (1998) (collection) 2tmn
2tsc -8.53 -48.67 2.95E-09 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) thymidylate synthase 2tsc
2xis -5.82 -33.23 1.50E-06 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Sugar Binding 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
3cpa -4.00 -22.82 1.00E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Metalloproteinase carboxypeptidase A / glycyl-L-tyrosine 3cpa
3er3 -7.11 -40.56 7.76E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin 3er3
3gpb -2.70 -15.40 2.00E-03 Martin et al., Biochemistry, 29, 10745 (1990) (original) Sugar Binding 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) Serine Proteinase trypsin / benzamidine 3ptb
3sgb -9.31 -53.14 4.86E-10 Zhang et al., J Mol Biol, 267, 707 (1997) (collection) Serine Proteinase 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) Metalloproteinase thermolysin / val-trp 3tmn
3tpi -4.31 -24.59 4.90E-05 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Serine Proteinase trypsinogen 3tpi
3ts1 -4.39 -25.07 4.04E-05 Wells & Fersht, Biochemistry,  25, 1881 (1986) (original) tyrosyl-transfer RNA synthetase / tyrosinyl adenylate 3ts1
4cpa -8.30 -47.36 5.00E-09 Ryan et al., J Biol Chem, 249, 5495 (1974) (original) Metalloproteinase 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) Aspartic Proteinase endothiapepsin 4er1
4er4 -6.80 -38.80 1.58E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin / h-142 4er4
4gpb -2.59 -14.75 2.60E-03 Martin et al., Biochemistry, 29, 10745 (1990) (original) Sugar Binding glycogen phosphorylase B / 2-fluoro-2-deoxy-alpha- D-glucose-1-phosphate 4gpb
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) Aspartic Proteinase HIV -1 protease 4hvp
4phv -9.15 -52.20 7.08E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV -1 protease / VAC 4phv
4sga -3.27 -18.66 5.37E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase 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 serine proteinase B / PCI-1 4sgb
4tln -3.72 -21.22 1.91E-04 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Metalloproteinase thermolysin / L-leucyl-hydroxylamine 4tln
4tmn -10.20 -58.19 6.31E-11 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase thermolysin 4tmn
4tpi -2.85 -16.28 1.40E-03 Baxter et al., J Chem Inf Comput Sci, 40, 254 (2000) (collection) Serine Proteinase trypsinogen 4tpi
4xia -1.54 -8.79 2.88E-02 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Sugar Binding D-xylose isomerase/D-sorbitol 4xia
5abp -6.65 -37.94 2.24E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein / D-galactose 5abp
5cna -2.00 -11.41 1.00E-02 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding 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
5er2 -6.58 -37.54 2.63E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase endothiapepsin 5er2
5gpb -3.15 -18.00 7.00E-04 Martin et al., Biochemistry, 29, 10745 (1990) (original) Sugar Binding glycogen phosphorylase B 5gpb
5hvp -7.71 -43.99 1.95E-08 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV -1 protease / acetyl-pepstatin Morris et al., J Comp Chem, 19, 1639 (1998) (collection) 5hvp
5sga -2.85 -16.26 1.41E-03 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Serine Proteinase proteinase A / Ace-Pro-Ala-Pro-Tyr 5sga
5tln -6.37 -36.34 4.27E-07 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Metalloproteinase 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) Metalloproteinase thermolysin / peptide 5tmn
5xia -3.52 -20.10 3.00E-04 Collyer et al., J Mol Biol, 212, 211 (1990) (original) Sugar Binding D-xylose isomerase /xylitol 5xia
6abp -6.37 -36.34 4.27E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein mutant / L-arabinose Wang et al., J Med Chem, 46, 2287 (2003) (collection) 6abp
6cpa -11.53 -65.78 2.95E-12 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase carboxypeptidase  A / ZAF 6cpa
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) Metalloproteinase thermolysin / peptide 6tmn
7abp -6.47 -36.91 3.39E-07 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein mutant / D-fucose Wang et al., J Med Chem, 46, 2287 (2003) (collection) 7abp
7cpa -13.97 -79.70 1.07E-14 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Metalloproteinase carboxypeptidase  A / FVF 7cpa
7dfr -7.40 -42.21 3.99E-08 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) dihydrofolate reductase / folate 7dfr
7gpb -5.52 -31.51 3.00E-06 Barford et al. J Mol Biol, 218, 233 (1991) (original) Sugar Binding glycogen phosphorylase B (r state) / AMP 7gpb
7hvp -9.63 -54.94 2.34E-10 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Aspartic Proteinase HIV -1 protease 7hvp
8abp -8.01 -45.70 9.77E-09 Ishchenko & Shakhnovich, J Med Chem, 45, 2770 (2002) (collection) Sugar Binding L-arabinose binding protein mutant / D-galactose Wang et al., J Med Chem, 46, 2287 (2003) (collection) 8abp
8cpa -9.15 -52.19 7.11E-10 Eldridge et al., J Comp-Aid Mol Des, 11, 425 (1997) (collection) Metalloproteinase carboxypeptidase  A / AGF 8cpa
8gpb -3.60 -20.55 2.50E-04 Barford et al. J Mol Biol, 218, 233 (1991) (original) Sugar Binding glycogen phosphorylase B (T state) / AMP 8gpb
9abp -8.00 -45.64 1.00E-08 Wang et al., J Med Chem, 46, 2287 (2003) (collection) Sugar Binding 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) Aspartic Proteinase 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
Research group home page; list of our datasets; PLD.
Home | PLD Search | PLD Developed by D. Puvanendrampillai | Group Leader Dr John Mitchell | Contact us at jbom1@cam.ac.uk| PLD Site Map