Structure of PDB 1yqz Chain A Binding Site BS04

Receptor Information
>1yqz Chain A (length=437) Species: 1280 (Staphylococcus aureus) [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 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 chain1yqz Chain A Residue 439 [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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PDB1yqz Structure of coenzyme A-disulfide reductase from Staphylococcus aureus at 1.54 A resolution.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		V7 G8 V10 A11 G12 F32 E33 K34 N42 C43 V81 S112 P113 G114 R131 Y158 V159 F245 G276 D277 P293 L294 A295
Binding residue
(residue number reindexed from 1)		V6 G7 V9 A10 G11 F31 E32 K33 N41 C42 V80 S111 P112 G113 R130 Y157 V158 F244 G275 D276 P292 L293 A294
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:1yqz, PDBe:1yqz, PDBj:1yqz
PDBsum1yqz
PubMed16981688
UniProtO52582|CDR_STAA8 Coenzyme A disulfide reductase (Gene Name=cdr)

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