Structure of PDB 4em3 Chain B Binding Site BS04

Receptor Information
>4em3 Chain B (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
EVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSM
AMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK
Ligand information
Ligand IDCA6
InChIInChI=1S/C24H42N7O18P3S/c1-24(2,19(34)22(35)27-8-6-15(32)26-7-4-5-9-53(3,43)44)11-46-52(41,42)49-51(39,40)45-10-14-18(48-50(36,37)38)17(33)23(47-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14-,17-,18-,19+,23-/m1/s1
InChIKeyRMJJETDNMMDBND-NDZSKPAWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(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)NCCCCS(=O)(=O)C)O
CACTVS 3.370CC(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)NCCCC[S](C)(=O)=O
CACTVS 3.370CC(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)NCCCC[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O
ACDLabs 12.01O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC24 H42 N7 O18 P3 S
Name
ChEMBL
DrugBank
ZINCZINC000263620977
PDB chain4em3 Chain B Residue 509 [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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PDB4em3 Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights.
Resolution1.977 Å
Binding residue
(original residue number in PDB)		V10 A11 T15 S18 Q19 R22 S39 F40 A41 N42 C43 A295 H299
Binding residue
(residue number reindexed from 1)		V9 A10 T14 S17 Q18 R21 S38 F39 A40 N41 C42 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:4em3, PDBe:4em3, PDBj:4em3
PDBsum4em3
PubMed22954034
UniProtQ2FIA5|CDR_STAA3 Coenzyme A disulfide reductase (Gene Name=cdr)

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