Structure of PDB 4n8i Chain B Binding Site BS01

Receptor Information
>4n8i Chain B (length=440) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIRALYDEKLTTPEEAVSSIASGSHLSMGGFAAEPPALLKALADRATRG
DIGDLRVYYFETAKIAGDTILRYELNNRIKPYSMFVTAVERALIRRGIED
GGRKVVNYVPSNFHQAPRLLAEEIGIDTFMHTVSPMDCHGYFSLGVGNDY
SSRIARSARRFIVEVNRYMPRVQGEAAAIHISEVDAIVENHVPLIEMPVR
SAIPEYTSISHIIADLVPDGACLQMGVGALPNLVCGVLKDRNDLGIHTEV
LNPGLVDLIRRGVVTNQRKTLDRGRSVFTFAMGQQEMYEYLNDHPAIFSR
PVDYVNDPHIIAQNDNVVSINATLQIDLTGACNSEHMLGHQYSASGGQLD
FVRGAYASKGGRSIIATPSTAAKGTVSRIIPRIDGPVTTPRIDTHYIVTE
FGAVNLKGLSSTERALRIIELAHPDFRDELTQAAKKMHLI
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 chain4n8i Chain B Residue 501 [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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PDB4n8i Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Resolution2.011 Å
Binding residue
(original residue number in PDB)		R200 G226 V227 E249 A322 T323 L324 S334 M337 Y342 S343 A344 Q348 A371 R378
Binding residue
(residue number reindexed from 1)		R200 G226 V227 E249 A322 T323 L324 S334 M337 Y342 S343 A344 Q348 A371 R378
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008410 CoA-transferase activity
GO:0008775 acetate CoA-transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006083 acetate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4n8i, PDBe:4n8i, PDBj:4n8i
PDBsum4n8i
PubMed24699651
UniProtQ9ZC36

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