Structure of PDB 5upg Chain A Binding Site BS01

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 401 [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)	L18 M62 E77 T190 F191 G192 F193 I197 L200 H237 D241 H264
Binding residue (residue number reindexed from 1)	L19 M63 E78 T191 F192 G193 F194 I198 L201 H238 D242 H265
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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