Structure of PDB 3cgc Chain A Binding Site BS01

Receptor Information
>3cgc Chain A (length=444) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYVIIGGDAAGMSAAMQIVRNDENANVVTLEKGEIYSYAQCGLPYVISG
AIASTEKLIARNVKTFRDKYGIDAKVRHEVTKVDTEKKIVYAEHTKTKDV
FEFSYDRLLIATGVRPVMPEWEGRDLQGVHLLKTIPDAERILKTLETNKV
EDVTIIGGGAIGLEMAETFVELGKKVRMIERNDHIGTIYDGDMAEYIYKE
ADKHHIEILTNENVKAFKGNERVEAVETDKGTYKADLVLVSVGVKPNTDF
LEGTNIRTNHKGAIEVNAYMQTNVQDVYAAGDCATHYHVIKEIHDHIPIG
TTANKQGRLAGLNMLDKRRAFKGTLGTGIIKFMNLTLARTGLNEKEAKGL
HIPYKTVKVDSTNMAGYYPNAKPLYLKLLYRSDTKQLLGGQVIGEEGVDK
RIDVIAMALFNKMSIHDLEDVDLSYAPPYNSVWDPIQQAARRAE
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 chain3cgc Chain A Residue 445 [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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PDB3cgc Pyridine Nucleotide Complexes with Bacillus anthracis Coenzyme A-Disulfide Reductase: A Structural Analysis of Dual NAD(P)H Specificity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D9 M17 Q18 R21 S38 Y39 C42 R61 N304 R308
Binding residue
(residue number reindexed from 1)		D9 M17 Q18 R21 S38 Y39 C42 R61 N304 R308
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A10 Y37 Q41 C42 N304
Catalytic site (residue number reindexed from 1) A10 Y37 Q41 C42 N304
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3cgc, PDBe:3cgc, PDBj:3cgc
PDBsum3cgc
PubMed18399646
UniProtA0A6L7HMK7

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