Structure of PDB 6i49 Chain BBB Binding Site BS02

Receptor Information

>6i49 Chain BBB (length=298) Species: 557722 (Pseudomonas aeruginosa LESB58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMR

Ligand information

Ligand ID

H2Z

InChI

InChI=1S/C25H30N4O6S/c1-25(23(30)26-32,36(2,33)34)9-10-28-18-22-15-21(17-29(22)24(28)31)8-5-19-3-6-20(7-4-19)16-27-11-13-35-14-12-27/h3-4,6-7,15,17,32H,9-14,16,18H2,1-2H3,(H,26,30)/t25-/m1/s1

InChIKey

HKFPYIZPYVWIPB-RUZDIDTESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6	C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385	C[C](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385	C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O

Formula

C25 H30 N4 O6 S

Name

(2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide

PDB chain

6i49 Chain BBB 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	6i49 Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
Resolution	1.94 Å
Binding residue (original residue number in PDB)	L18 H19 M62 E77 T190 F191 A206 G209 H237 K238 D241 H264
Binding residue (residue number reindexed from 1)	L18 H19 M62 E77 T190 F191 A206 G209 H237 K238 D241 H264
Annotation score	1

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:6i49, PDBe:6i49, PDBj:6i49
PDBsum	6i49
PubMed	31804826
UniProt	B7UZI4\|LPXC_PSEA8 UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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