Structure of PDB 6cax Chain A Binding Site BS01

Receptor Information
>6cax Chain A (length=300) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVE
IPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASE
VPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPF
DGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEY
LRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLL
GNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDEUY
InChIInChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyQSXIGYJNQBFDCD-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
ACDLabs 12.01C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O
FormulaC19 H21 N5 O5 S
Name(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide
ChEMBLCHEMBL2023524
DrugBank
ZINC
PDB chain6cax Chain A Residue 401 [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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PDB6cax Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT805
Resolution1.25 Å
Binding residue
(original residue number in PDB)		M62 E77 T190 F191 G192 M194 I197 G209 V216 H237 D241 H264
Binding residue
(residue number reindexed from 1)		M63 E78 T191 F192 G193 M195 I198 G210 V217 H238 D242 H265
Annotation score1
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:6cax, PDBe:6cax, PDBj:6cax
PDBsum6cax
PubMed
UniProtB7UZI4|LPXC_PSEA8 UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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