Structure of PDB 7wx5 Chain A Binding Site BS01

Receptor Information
>7wx5 Chain A (length=288) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSMITQVNQLDELQLKDLKTLRAECKKNDGSIPNLYIHILKQHRSLPT
SFLYYQNGALIGFLSIYFFYDDAVEVAVLVSPQYRRQGIAKQLIKEALPL
IKSQNYFNLIFSCPSRLNDNWLTSKGFTYLHSEYFMERDDLNPILDYIRP
LSFRMATLEDIPILCGLDEVCFPDKNQDSVHRFQQILNEREYEIVIAMLN
NHPIGKSHIRWQTKRATLSDIAILPKEQGKGFGSALIAHCINMILSEGKS
RVDLDVETHNKKALNLYIQLGFHIQNACDYWSINVNQL
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain7wx5 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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PDB7wx5 Structural basis for the acetylation mechanism of the Legionella effector VipF.
Resolution2.392 Å
Binding residue
(original residue number in PDB)		Y143 F168 D216 I217 I219 Q224 G225 G227 G229 S230 D251 V252 L262 Y263
Binding residue
(residue number reindexed from 1)		Y147 F172 D220 I221 I223 Q228 G229 G231 G233 S234 D255 V256 L266 Y267
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:7wx5, PDBe:7wx5, PDBj:7wx5
PDBsum7wx5
PubMed36048151
UniProtQ5C8M4

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