Structure of PDB 4okg Chain A Binding Site BS02

Receptor Information
>4okg Chain A (length=299) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand ID2SZ
InChIInChI=1S/C32H29N7O2/c1-37-14-16-38(17-15-37)21-27-13-10-24(19-33-27)7-6-23-8-11-25(12-9-23)28-18-26(32(40)36-41)20-34-31(28)39-22-35-29-4-2-3-5-30(29)39/h2-5,8-13,18-20,22,41H,14-17,21H2,1H3,(H,36,40)
InChIKeyYJCPLYNHCKYCMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO
ACDLabs 12.01O=C(NO)c1cc(c(nc1)n2c3ccccc3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc6
FormulaC32 H29 N7 O2
Name6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208265
PDB chain4okg 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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PDB4okg Overexpression of Pseudomonas aeruginosa LpxC in the Presence of an Inhibitor in an acrB Deletion Escherichia coli strain for Structural Studies
Resolution2.06 Å
Binding residue
(original residue number in PDB)		M62 E77 H78 T190 F191 M194 I197 R201 G209 S210 V216 D241 H264
Binding residue
(residue number reindexed from 1)		M62 E77 H78 T190 F191 M194 I197 R201 G209 S210 V216 D241 H264
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.32,IC50=0.48nM
Enzymatic activity
Enzyme Commision number 3.5.1.108: UDP-3-O-acyl-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0103117 UDP-3-O-acyl-N-acetylglucosamine deacetylase activity
Biological Process
GO:0006796 phosphate-containing compound metabolic process
GO:0009245 lipid A biosynthetic process
GO:0019637 organophosphate metabolic process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4okg, PDBe:4okg, PDBj:4okg
PDBsum4okg
PubMed
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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