Structure of PDB 6mod Chain A Binding Site BS02

Receptor Information

>6mod Chain A (length=298) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFVRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLR
SQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGN
SLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP

Ligand information

Ligand ID

JWV

InChI

InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

InChIKey

QVQHZORAUGAARX-MRXNPFEDSA-N

SMILES

Software	SMILES
CACTVS 3.385	COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO
OpenEye OEToolkits 2.0.6	COC1(CS(=O)(=O)C1)[C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO
OpenEye OEToolkits 2.0.6	COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO
ACDLabs 12.01	C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO
CACTVS 3.385	COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO

Formula

C19 H20 N2 O7 S

Name

N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

ChEMBL

DrugBank

ZINC

PDB chain

6mod Chain A Residue 302 [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	6mod Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	M62 E77 T190 F191 M194 I197 G209 V216 H237 K238 D241 H264
Binding residue (residue number reindexed from 1)	M63 E78 T189 F190 M193 I196 G208 V215 H236 K237 D240 H263
Annotation score	1
Binding affinity	MOAD: ic50=0.71nM PDBbind-CN: -logKd/Ki=9.15,IC50=0.71nM

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:6mod, PDBe:6mod, PDBj:6mod
PDBsum	6mod
PubMed	31283109
UniProt	P47205\|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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