Structure of PDB 3ics Chain B Binding Site BS02

Receptor Information
>3ics Chain B (length=554) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYI
GGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTN
ETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDE
KKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYV
HEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPES
SLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIP
LAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKIL
KRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDG
VDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIV
DGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDR
LEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPE
RIVY
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ics Chain B Residue 600 [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)		G162 I164 E183 M184 P190 I244 G245
Binding residue
(residue number reindexed from 1)		G162 I164 E183 M184 P190 I244 G245
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) A12 I39 N43 C44 N306 S427 F453 V454
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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