Structure of PDB 6wqb Chain A Binding Site BS01

Receptor Information
>6wqb Chain A (length=290) Species: 449 (Legionella hackeliae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGMIICNNQIDDDQLKAIQDLASLCREHDGGTPTFYNHLLIQKRPTENNV
LYFQDNQLLGFLSVYFFYEDACEVSLIVSPLHRRQGIAKQLLQTIMPLLT
AKEMTTLIFSTPTEINDDWLINQGFSYRNSEYHMQRNGYDPIFMPTPKLH
IRKATEDDIPALCAIDEACFPEHQNMISRFSMLLNDASYTLFLASYNHII
VGKAHIHWQSKEAIFSDIAIFPQYQGQGWGGELLSYCINQALTSGKNKLM
LDVETSNQNALHLYTRLGFKTANVSDYWVIPLPQLLTNWA
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 chain6wqb 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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PDB6wqb Crystal structure of VipF from Legionella hackeliae in complex with acetyl-CoA
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L74 I75 V76 R81 R82 G84 A86 K87 F107 P110 W117 F123 W288
Binding residue
(residue number reindexed from 1)		L76 I77 V78 R83 R84 G86 A88 K89 F109 P112 W119 F125 W289
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008999 peptide-alanine-alpha-N-acetyltransferase activity
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:6wqb, PDBe:6wqb, PDBj:6wqb
PDBsum6wqb
PubMed
UniProtA0A0A8UKD4

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