Structure of PDB 4j3d Chain A Binding Site BS03

Receptor Information
>4j3d Chain A (length=287) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEI
PARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEV
PIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFD
GFKVSFEIDQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGS
VENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGF
KSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYM
Ligand information
Ligand ID1JS
InChIInChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyCNHUGIBXGNVURP-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=O)NO
CACTVS 3.370OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
FormulaC23 H25 N3 O5
NameN~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
ChEMBL
DrugBank
ZINCZINC000095920831
PDB chain4j3d Chain A Residue 303 [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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PDB4j3d Exploring the UDP pocket of LpxC through amino acid analogs.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M62 E77 H78 T190 F191 G192 D196 I197 R201 G209 S210 V216 K238 D241 H264
Binding residue
(residue number reindexed from 1)		M62 E77 H78 T180 F181 G182 D186 I187 R191 G199 S200 V206 K228 D231 H254
Annotation score1
Binding affinityMOAD: ic50=5.3nM
PDBbind-CN: -logKd/Ki=8.28,IC50=5.3nM
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:4j3d, PDBe:4j3d, PDBj:4j3d
PDBsum4j3d
PubMed23499237
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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