Structure of PDB 4u3b Chain A Binding Site BS03

Receptor Information
>4u3b Chain A (length=267) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHE
FVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDG
SGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTY
EGEFKNFLGRQKFTFVEGNEEEIVLARTFAFDWEIEHIKKVGLGKGGSLK
NTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRG
GHSLNVKLVKELAKKQK
Ligand information
Ligand ID3BW
InChIInChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKeyPMNRYCFAWDUYAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3
CACTVS 3.385ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO
FormulaC19 H20 Cl N O4 S
Name4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
ChEMBLCHEMBL3356186
DrugBank
ZINCZINC000036453976
PDB chain4u3b Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u3b Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		I18 H19 E73 T179 F180 A181 I189 G195 G198 S199 T203 H226 K227 D230 H253
Binding residue
(residue number reindexed from 1)		I17 H18 E72 T178 F179 A180 I188 G194 G197 S198 T202 H225 K226 D229 H252
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
View graph for
Biological Process
External links
PDB RCSB:4u3b, PDBe:4u3b, PDBj:4u3b
PDBsum4u3b
PubMed25408833
UniProtO67648|LPXC_AQUAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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