Structure of PDB 2af4 Chain C Binding Site BS01

Receptor Information
>2af4 Chain C (length=332) Species: 2210 (Methanosarcina thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEA
DIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIM
SDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAF
FIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDV
PKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVP
KVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGL
AKPINDLSRGCSDEDIVGAVAITCVQAAAQDK
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 chain2af4 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2af4 Structural and functional studies suggest a catalytic mechanism for the phosphotransacetylase from Methanosarcina thermophila.
Resolution2.147 Å
Binding residue
(original residue number in PDB)		L132 F152 G173 M174 N279 Y282 K283 A293 G295 P296 T298 D307 C312 D316
Binding residue
(residue number reindexed from 1)		L131 F151 G172 M173 N278 Y281 K282 A292 G294 P295 T297 D306 C311 D315
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.8: phosphate acetyltransferase.
Gene Ontology
Molecular Function
GO:0008959 phosphate acetyltransferase activity
GO:0016407 acetyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2af4, PDBe:2af4, PDBj:2af4
PDBsum2af4
PubMed16428418
UniProtP38503|PTAS_METTE Phosphate acetyltransferase (Gene Name=pta)

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