Structure of PDB 6c9c Chain A Binding Site BS02

Receptor Information
>6c9c Chain A (length=291) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRS
QNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNS
LIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAP
Ligand information
Ligand IDF64
InChIInChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyCDFIGPHKVBKXMP-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385COc1ncc(COc2ccc(cc2)C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
CACTVS 3.385COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
ACDLabs 12.01COc3ncc(COc2ccc(C1=CCN(C(C1)=O)CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc3Cl
FormulaC24 H28 Cl N3 O7 S
Name(2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
ChEMBL
DrugBank
ZINC
PDB chain6c9c Chain A Residue 402 [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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PDB6c9c Crystal structure of LpxC from Pseudomonas aeruginosa in complex with ligand PT803
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L18 M62 E77 T190 F191 G192 M194 I197 R201 G209 V216 H237 D241 H264
Binding residue
(residue number reindexed from 1)		L19 M63 E78 T188 F189 G190 M192 I195 R199 G207 V214 H235 D239 H262
Annotation score1
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:6c9c, PDBe:6c9c, PDBj:6c9c
PDBsum6c9c
PubMed
UniProtQ02H34|LPXC_PSEAB UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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