Structure of PDB 3igj Chain B Binding Site BS02

Receptor Information
>3igj Chain B (length=187) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTEKDKMLAGEMYIADDEELVADRVEAKRLTRLYNEAVETGDERRFTLL
NQLLGSSADGKAQINPDFRCDYGYNIHVGKSFFANFNCVILDVCEVRIGD
HCMFAPGVHIYTATHPLHPVERNSGKEYGKPVKIGNNVWVGGGAIINPGV
SIGDNAVIASGAVVTKDVPNNVVVGGNPAKVIKTIEE
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain3igj Chain B Residue 188 [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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PDB3igj Crystal Structure of Maltose O-acetyltransferase Complexed with Acetyl Coenzyme A from Bacillus anthracis
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N85 A105 G141 A159 S160
Binding residue
(residue number reindexed from 1)		N85 A105 G141 A159 S160
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.79: maltose O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008374 O-acyltransferase activity
GO:0008925 maltose O-acetyltransferase activity
GO:0016407 acetyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3igj, PDBe:3igj, PDBj:3igj
PDBsum3igj
PubMed
UniProtA0A6L7H2S4

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