Structure of PDB 7wx7 Chain A Binding Site BS01

Receptor Information
>7wx7 Chain A (length=283) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRGSMITQVNQLDELQLKDLKTLRAECKKNDGSIPNLYIHILKQHRSPT
SFLYYQNGALIGFLSIYFFYDDAVEVAVLVSPQYRRQGIAKQLIKEALPL
IKSQNYFNLIFSCPSRLNDNWLTSKGFTYLHSEYFMERDDLNPILDYIRP
LSFRMATLEDIPILCGLDEVCFPDSVHRFQQILNEREYEIVIAMLNNHPI
GKSHIRWQTKRATLSDIAILPKEQGKGFGSALIAHCINMILSEGKSRVDL
DVETHNKKALNLYIQLGFHIQNACDYWSINVNQ
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 chain7wx7 Chain A Residue 301 [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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PDB7wx7 Structural basis for the acetylation mechanism of the Legionella effector VipF.
Resolution1.781 Å
Binding residue
(original residue number in PDB)		Y143 C167 F168 I219 P221 Q224 G225 G227 G229 S230 V252 E253 N261 L262 Y263
Binding residue
(residue number reindexed from 1)		Y147 C171 F172 I219 P221 Q224 G225 G227 G229 S230 V252 E253 N261 L262 Y263
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7wx7, PDBe:7wx7, PDBj:7wx7
PDBsum7wx7
PubMed36048151
UniProtQ5C8M4

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