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BioLiP

Structure of PDB 7ci9 Chain A Binding Site BS01

Receptor Information
>7ci9 Chain A (length=299) 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
NSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDFYL
InChIInChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
InChIKeyDKGUWMFQYQOPSO-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O
OpenEye OEToolkits 2.0.7C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O
CACTVS 3.385C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
CACTVS 3.385C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
FormulaC21 H24 N4 O5
Name2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
ChEMBLCHEMBL4747965
DrugBank
ZINC
PDB chain7ci9 Chain A Residue 1300 [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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PDB7ci9 Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L18 H19 M62 E77 T190 F191 A206 G209 S210 H237 D241 H264
Binding residue
(residue number reindexed from 1)		L18 H19 M62 E77 T190 F191 A206 G209 S210 H237 D241 H264
Annotation score1
Binding affinityMOAD: ic50=20nM
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:7ci9, PDBe:7ci9, PDBj:7ci9
PDBsum7ci9
PubMed33210531
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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