Dataset of 140 {Protein Chain, Ligand Residue} pairs used in the study
of the relationship between protein-protein sequence identity and
ligand-ligand molecular similarity.
PDB Chain Ligand 1a17 CST 1a17 FMN 1a7d CFO 1a7e OFO 1a7v A HEM 1aca COA 1aca PLY 1ae7 SO4 1agm ACR 1agm ASL 1agm MAN 1aig M BCL 1aig M BPH 1aig M U10 1aij M LDA 1alu SO4 1alu TAR 1aok B ACT 1ar1 A HEA 1ar1 A LDA 1au1 A FUC 1au1 A GLC 1au1 A MAN 1ayp A INB 1ayx TRS 1b4w A BOG 1b5l SO4 1bcf A HEM 1bdj B SO4 1be3 C HEM 1bk6 A ALA 1bk6 A ARG 1bk6 A LYS 1bk6 A VAL 1bk9 BU1 1bk9 PBP 1bmf A ANP 1bp2 MPD 1buc A FAD 1byt 4NC 1cb8 A GOL 1d8d A FII 1d8e A ILE 1d8e A LYS 1d8e A MET 1db4 A SIN 1dcn D AS1 1dcy A I3N 1dky A LEU 1dog AS1 1dog AS2 1dog GLC 1dog NOJ 1ecm A TSA 1ee4 A LEU 1ee4 A PRO 1egc A CO8 1elr A ACE 1elr A ASP 1elr A GLU 1elr A MET 1elr A VAL 1elw A GLY 1elw A ILE 1elw A PRO 1elw A THR 1elw A TRS 1fap B RAP 1fdk GLE 1fgj A HEC 1fgj A HEM 1fpp A PO4 1fuo A CIT 1fup A PMA 1gah NAG 1gai GAC 1hmo A OXY 1hrs PP9 1ivh A COS 1jsw A GLC 1kny A APC 1kny A KAN 1kvo A OAP 1mab A ATP 1mps M SPN 1mro B COM 1mro B TP7 1nbb A NBN 1ng1 ACY 1ng1 EDO 1nsg B RPX 1ocz A AZI 1pcr M SPO 1pcr M PO4 1ppa ANL 1ppr M CLA 1ppr M DGD 1ppr M PID 1prc L UQ1 1prc M BPB 1prc M MQ7 1prc M NS1 1prc M SO4 1pss M CRT 1qbq A MSE 1qgu D EDO 1qgu D MO2 1qle A PC2 1qle C PC2 1qov M CDL 1qsa A ACT 1qsa A GOL 1qsa A SO4 1rcc BET 1sqc LDA 1vnc AZI 1vns SO4 256b A SO4 2erl EOH 2fap B RAD 2hmz A ACT 2hmz A FEA 2lig A ASP 2lig A PHN 2lig A SO4 2mhr AZI 2mhr FEO 2mhr SO4 2prc L UQ2 2prc M 7MQ 2prc M BCB 2prc M NS5 2sqc A C8E 3bct URE 4prc L SMA 4rcr M BOG 5p2p A DHG 5prc L ATZ 6prc L CEB 7prc L CET
More details of the proteins and ligands described by these reference codes can be found in Dr Roman Laskowski's PDBsum database at EBI.
The definitions used for the bit strings describing the ligand residues are here.