Structure of PDB 4n8j Chain D Binding Site BS01

Receptor Information
>4n8j Chain D (length=440) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIRALYDEKLTTPEEAVSSIASGSHLSMGMFAAEPPALLKALADRATRG
DIGDLRVYYMETAKIAGDTILRYELNNRIKPYSMFVTAVERALIRRGIED
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 chain4n8j Chain D 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]
PDB4n8j Structural snapshots along the reaction pathway of Yersinia pestis RipA, a putative butyryl-CoA transferase.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		E61 A88 R91 M197 R200 V227 E249 M282 E335 Q348
Binding residue
(residue number reindexed from 1)		E61 A88 R91 M197 R200 V227 E249 M282 E335 Q348
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:4n8j, PDBe:4n8j, PDBj:4n8j
PDBsum4n8j
PubMed24699651
UniProtQ9ZC36

[Back to BioLiP]