Structure of PDB 2ahv Chain C Binding Site BS01

Receptor Information
>2ahv Chain C (length=512) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPPRINGRVPVLSAQEAVNYIPDEATLCVLGAGGGILEATTLITALADK
YKQTQTPRNLSIISPTGLGDRADRGISPLAQEGLVKWALCGHWGQSPRIS
DLAEQNKIIAYNYPQGVLTQTLRAAAAHQPGIISDIGIGTFVDPRQQGGK
LNEVTKEDLIKLVEFDNKEYLYYKAIAPDIAFIRATTCDSEGYATFEDEV
MYLDALVIAQAVHNNGGIVMMQVQKMVKKATLHPKSVRIPGYLVDIVVVD
PDQSQLYGGAPVNRFISGDFTLDPLNQRKLVARRALFEMRKGAVGNVGVG
IADGIGLVAREEGCADDFILTVETGPIGGITANVNTRAILDMTSQFDFYH
GGGLDVCYLSFAEVDQHGNVGVHKFNGKIMGTGGFIDISATSKKIIFCGT
LTAGSLKTEIADGKLNIVQEGRVKKFIRELPEITFSGKIALERGLDVRYI
TERAVFTLKEDGLHLIEIAPGVDLQKDILDKMDFTPVISPELKLMDERLF
IDAAMGFVLPEA
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 chain2ahv Chain C Residue 2603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ahv Crystallographic trapping of the glutamyl-CoA thioester intermediate of family I CoA transferases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R288 V309 G310 I311 E333 S377 A379 F392 N393 M397 T399 F402 A420
Binding residue
(residue number reindexed from 1)		R278 V299 G300 I301 E323 S360 A362 F375 N376 M380 T382 F385 A403
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.3.8: acetate CoA-transferase.
Gene Ontology
Molecular Function
GO:0008410 CoA-transferase activity
GO:0008775 acetate CoA-transferase activity
GO:0016740 transferase activity
Biological Process
GO:0046459 short-chain fatty acid metabolic process
GO:0046952 ketone body catabolic process
GO:0051289 protein homotetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ahv, PDBe:2ahv, PDBj:2ahv
PDBsum2ahv
PubMed16253988
UniProtQ8X5X6|YDIF_ECO57 Acetate CoA-transferase YdiF (Gene Name=ydiF)

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