Structure of PDB 3ics Chain A Binding Site BS03

Receptor Information
>3ics 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 chain3ics Chain B 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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PDB3ics Crystal structure and catalytic properties of Bacillus anthracis CoADR-RHD: implications for flavin-linked sulfur trafficking.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		K436 M441 Y444 N448 G517 M518 Y521
Binding residue
(residue number reindexed from 1)		K437 M442 Y445 N449 G518 M519 Y522
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:3ics, PDBe:3ics, PDBj:3ics
PDBsum3ics
PubMed19725515
UniProtA0A6L7H7X4

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