Structure of PDB 3fbu Chain A Binding Site BS01

Receptor Information
>3fbu Chain A (length=166) Species: 260799 (Bacillus anthracis str. Sterne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFIKAERLLIRKFEFKDWEAVHEYTSDSDVMKYIPEGVFTEEDTRNFVNK
NMGAKNFPVILIGENILVGHIVFHKYFGEHTYEIGWVFNPKYFNKGYASE
AAQATLKYGFKEMKLHRIIATCQPENTPSYRVMEKIGMRREGYFKKCIPH
GNEWWDEYYYAILEEE
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 chain3fbu Chain A Residue 169 [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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PDB3fbu The crystal structure of the acetyltransferase (GNAT family) from Bacillus anthracis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V30 W88 F90 F95 N96 G98 A100 S101 N128 P130 S131 R133 K137
Binding residue
(residue number reindexed from 1)		V30 W86 F88 F93 N94 G96 A98 S99 N126 P128 S129 R131 K135
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0008150 biological_process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fbu, PDBe:3fbu, PDBj:3fbu
PDBsum3fbu
PubMed
UniProtA0A6L8PM89

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