Structure of PDB 2af3 Chain C Binding Site BS01

Receptor Information
>2af3 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 chain2af3 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2af3 Structural and functional studies suggest a catalytic mechanism for the phosphotransacetylase from Methanosarcina thermophila.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S128 L132 G173 M174 N279 Y282 K283 Q286 G295 P296 T298 D307 L308 S309
Binding residue
(residue number reindexed from 1)		S127 L131 G172 M173 N278 Y281 K282 Q285 G294 P295 T297 D306 L307 S308
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2af3, PDBe:2af3, PDBj:2af3
PDBsum2af3
PubMed16428418
UniProtP38503|PTAS_METTE Phosphate acetyltransferase (Gene Name=pta)

[Back to BioLiP]