Structure of PDB 4eqr Chain A Binding Site BS01

Receptor Information
>4eqr Chain A (length=437) Species: 367830 (Staphylococcus aureus subsp. aureus USA300) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGE
VVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQ
FEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKV
LVVGAGYVSLEVLENLYERGLHPTLIHRSDKINKLMDADMNQPILDELDK
REIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNI
KLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRA
ASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMV
EVTQGAHANFYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSM
AMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4eqr Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4eqr Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V10 T15 S18 Q19 R22 S39 F40 N42 C43 Y62 A295 H299
Binding residue
(residue number reindexed from 1)		V9 T14 S17 Q18 R21 S38 F39 N41 C42 Y61 A294 H298
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A11 N42 C43 T136 I139 D140 Y158 E162 H299
Catalytic site (residue number reindexed from 1) A10 N41 C42 T135 I138 D139 Y157 E161 H298
Enzyme Commision number 1.8.1.14: CoA-disulfide reductase.
Gene Ontology
Molecular Function
GO:0003756 protein disulfide isomerase activity
GO:0016491 oxidoreductase activity
GO:0050451 CoA-disulfide reductase (NADPH) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:4eqr, PDBe:4eqr, PDBj:4eqr
PDBsum4eqr
PubMed22954034
UniProtQ2FIA5|CDR_STAA3 Coenzyme A disulfide reductase (Gene Name=cdr)

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