Structure of PDB 7oka Chain R Binding Site BS02

Receptor Information
>7oka Chain R (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 R 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)		M114 V132 N133 S150 G151 M169
Binding residue
(residue number reindexed from 1)		M113 V131 N132 S149 G150 M168
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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