Structure of PDB 3ict Chain B Binding Site BS01

Receptor Information
>3ict Chain B (length=553) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIG
GVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNE
TYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEK
KPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVH
EHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESS
LAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPL
AWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILK
RLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGV
DKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVD
GFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRL
EEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPER
IVY
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)		Y428 K436 M441 Y444 N448 G517 M518 Y521
Binding residue
(residue number reindexed from 1)		Y427 K435 M440 Y443 N447 G516 M517 Y520
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) A11 I38 N42 C43 N305 S426 F452 V453
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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