Structure of PDB 4fw3 Chain D Binding Site BS02

Receptor Information

>4fw3 Chain D (length=302) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SNAMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPV
VEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSA
SEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFV
PFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDI
EYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLY
LLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYM
RP

Ligand information

Ligand ID

L52

InChI

InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1

InChIKey

RMTUQHBOIGEBSC-SFHVURJKSA-N

SMILES

Software	SMILES
CACTVS 3.370	NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01	O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO
CACTVS 3.370	NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO

Formula

C20 H17 N3 O3

Name

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide

PDB chain

4fw3 Chain D 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	4fw3 Crystal Structure of the LpxC
Resolution	2.35 Å
Binding residue (original residue number in PDB)	L18 M62 E77 T190 M194 R201 G209 V216 H237 D241 H264
Binding residue (residue number reindexed from 1)	L21 M65 E80 T193 M197 R204 G212 V219 H240 D244 H267
Annotation score	1
Binding affinity	BindingDB: Kd=58.6nM

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:4fw3, PDBe:4fw3, PDBj:4fw3
PDBsum	4fw3
PubMed
UniProt	P47205\|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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