Structure of PDB 7ci4 Chain B Binding Site BS01

Receptor Information
>7ci4 Chain B (length=296) 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
GFKVSFEIDFDHPVFTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQ
NLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSL
IGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
Ligand information
Ligand IDFXU
InChIInChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeySJCAGVRRCBPLMJ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)CCC(C(=O)Nc1cccc(c1)OC(F)(F)F)N
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N
FormulaC12 H15 F3 N2 O4 S
Name(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
ChEMBLCHEMBL4744809
DrugBank
ZINC
PDB chain7ci4 Chain B 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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PDB7ci4 Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L18 M62 H78 T190 I197 N213 H237 K238 D241
Binding residue
(residue number reindexed from 1)		L18 M62 H78 T187 I194 N210 H234 K235 D238
Annotation score1
Binding affinityMOAD: ic50=8.97uM
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:7ci4, PDBe:7ci4, PDBj:7ci4
PDBsum7ci4
PubMed33210531
UniProtP47205|LPXC_PSEAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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