Structure of PDB 5upg Chain A Binding Site BS02

Receptor Information

>5upg Chain A (length=300) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEY
LRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLL
GNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP

Ligand information

Ligand ID

8GJ

InChI

InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1

InChIKey

DNVUWHWBCMGQLU-GOSISDBHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
ACDLabs 12.01	C2(c1ccc(cc1F)OC)=CC(N(C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O
CACTVS 3.385	COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2
OpenEye OEToolkits 2.0.6	CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385	COc1ccc(c(F)c1)C2=CC(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C=C2

Formula

C18 H21 F N2 O6 S

Name

(2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

PDB chain

5upg Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5upg Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PF-5081090
Resolution	1.7 Å
Binding residue (original residue number in PDB)	A84 F152 F176 S177 T179 S180 F181 S252 L253 I294 S295 Y296 M297
Binding residue (residue number reindexed from 1)	A85 F153 F177 S178 T180 S181 F182 S253 L254 I295 S296 Y297 M298
Annotation score	1
Binding affinity	BindingDB: IC50=1.1nM

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

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Molecular Function

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Biological Process

External links

PDB	RCSB:5upg, PDBe:5upg, PDBj:5upg
PDBsum	5upg
PubMed
UniProt	P47205\|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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