Structure of PDB 4eqs Chain A Binding Site BS04

Receptor Information
>4eqs 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
EVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSM
AMMNQLTVDELTEFEVAFAPPYSHPKDLINMIGYKAK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4eqs Chain B Residue 2006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4eqs Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F419 A420
Binding residue
(residue number reindexed from 1)		F418 A419
Annotation score2
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:4eqs, PDBe:4eqs, PDBj:4eqs
PDBsum4eqs
PubMed22954034
UniProtQ2FIA5|CDR_STAA3 Coenzyme A disulfide reductase (Gene Name=cdr)

[Back to BioLiP]