Structure of PDB 3ict Chain A Binding Site BS02

Receptor Information
>3ict Chain A (length=557) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRWGSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLP
YYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNV
TTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAY
IDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMA
AYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQ
PESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETET
MIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNE
KILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLG
RDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAAS
NIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDEL
RDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTV
LPERIVY
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 chain3ict Chain A Residue 556 [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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PDB3ict Crystal structure and catalytic properties of Bacillus anthracis CoADR-RHD: implications for flavin-linked sulfur trafficking.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A12 A15 A19 R20 R23 S40 N43 C44 N306 R310
Binding residue
(residue number reindexed from 1)		A15 A18 A22 R23 R26 S43 N46 C47 N309 R313
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A12 I39 N43 C44 N306 S427 F453 V454
Catalytic site (residue number reindexed from 1) A15 I42 N46 C47 N309 S430 F456 V457
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:3ict, PDBe:3ict, PDBj:3ict
PDBsum3ict
PubMed19725515
UniProtA0A6L7H7X4

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