Structure of PDB 7wx7 Chain A Binding Site BS02

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 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 chain7wx7 Chain A Residue 302 [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)		V74 L75 V76 R81 R82 G84 I85 A86 K87 F107 C109 P110 W117 K121
Binding residue
(residue number reindexed from 1)		V78 L79 V80 R85 R86 G88 I89 A90 K91 F111 C113 P114 W121 K125
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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