Structure of PDB 7oka Chain V Binding Site BS02

Receptor Information
>7oka Chain V (length=257) Species: 381754 (Pseudomonas aeruginosa PA7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTK
IGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQD
RAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSG
YTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRR
GFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQS
ATRGITR
Ligand information
Ligand IDVFT
InChIInChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24)
InChIKeyLSTBXSJHAMGXJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)Cl
CACTVS 3.385Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3
FormulaC20 H17 Cl N4 O S
Name2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide
ChEMBLCHEMBL4850476
DrugBank
ZINC
PDB chain7oka Chain X Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oka Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
Resolution2.74 Å
Binding residue
(original residue number in PDB)		D70 H118 A138 Q157
Binding residue
(residue number reindexed from 1)		D69 H117 A137 Q156
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.129: acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase.
Gene Ontology
Molecular Function
GO:0008780 acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7oka, PDBe:7oka, PDBj:7oka
PDBsum7oka
PubMed34569791
UniProtQ9X6P4|LPXA_PSEAE Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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