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BioLiP

Structure of PDB 2o3z Chain B Binding Site BS05

Receptor Information
>2o3z Chain B (length=267) Species: 63363 (Aquifex aeolicus) [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 IDAI7
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKeyFOFZVIUYGPBWLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCOc1cccc(c1)C(=O)O
CACTVS 3.341CCCCCCCOc1cccc(c1)C(O)=O
ACDLabs 10.04O=C(O)c1cc(OCCCCCCC)ccc1
FormulaC14 H20 O3
Name3-(heptyloxy)benzoic acid;
3-heptyloxybenzoate
ChEMBLCHEMBL1161949
DrugBankDB07355
ZINCZINC000014980578
PDB chain2o3z Chain B Residue 301 [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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PDB2o3z Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I18 K202 G210 S211 V217
Binding residue
(residue number reindexed from 1)		I17 K189 G197 S198 V204
Annotation score1
Binding affinityMOAD: Kd=2uM
PDBbind-CN: -logKd/Ki=5.70,Kd=2uM
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:2o3z, PDBe:2o3z, PDBj:2o3z
PDBsum2o3z
PubMed17296300
UniProtO67648|LPXC_AQUAE UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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