Structure of PDB 7ci5 Chain B Binding Site BS01

Receptor Information
>7ci5 Chain B (length=288) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYL
RSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLG
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFED
Ligand information
Ligand IDFXX
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
InChIKeyLHAPJSHUQJWWEP-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385N[C@H](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)NC(=O)C(CC(=O)O)N
FormulaC11 H11 F3 N2 O4
Name(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
ChEMBLCHEMBL4755686
DrugBank
ZINC
PDB chain7ci5 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ci5 Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L18 E77 H78 I102 T190 N213 H237 D241 H264
Binding residue
(residue number reindexed from 1)		L18 E77 H78 I102 T190 N213 H237 D241 H264
Annotation score1
Binding affinityMOAD: ic50=5.69uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ci5, PDBe:7ci5, PDBj:7ci5
PDBsum7ci5
PubMed33210531
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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