Structure of PDB 3icr Chain A Binding Site BS02

Receptor Information
>3icr Chain A (length=555) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYY
IGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTT
NETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYID
EKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAY
VHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPE
SSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMI
PLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKI
LKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRD
GVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNI
VDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRD
RLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLP
ERIVY
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 chain3icr 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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PDB3icr 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)		A13 A16 A20 R21 R24 S41 N44 C45 N307 R311
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) A13 I40 N44 C45 N307 S428 F454 V455
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:3icr, PDBe:3icr, PDBj:3icr
PDBsum3icr
PubMed19725515
UniProtA0A6L7H7X4

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