Structure of PDB 5vwm Chain A Binding Site BS01

Receptor Information

>5vwm 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

C90

InChI

InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

InChIKey

FQYBTYFKOHPWQT-VGSWGCGISA-N

SMILES

Software	SMILES
CACTVS 3.341	C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
CACTVS 3.341	C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0	C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O
OpenEye OEToolkits 1.5.0	CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O
ACDLabs 10.04	O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C

Formula

C24 H27 N3 O5

Name

N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide

PDB chain

5vwm 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	5vwm Crystal structure of UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (LpxC) from Pseudomonas aeruginosa in complex with CHIR-090 inhibitor
Resolution	1.8 Å
Binding residue (original residue number in PDB)	M62 E77 H78 T190 F191 I197 A206 G209 S210 V216 H237 D241 H264
Binding residue (residue number reindexed from 1)	M63 E78 H79 T191 F192 I198 A207 G210 S211 V217 H238 D242 H265
Annotation score	1
Binding affinity	BindingDB: IC50=<2.1nM,Kd=0.480000nM

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

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