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BioLiP

Structure of PDB 5qaw Chain C Binding Site BS01

Receptor Information
>5qaw Chain C (length=241) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKI
PNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQ
EFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLR
KLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVG
WVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDTVC
InChIInChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)
InChIKeyQOPDOKREBSOVNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)c3cccc(c3)C(=O)O
FormulaC17 H12 O2
Name3-naphthalen-2-ylbenzoic acid
ChEMBLCHEMBL4159328
DrugBank
ZINCZINC000002529015
PDB chain5qaw Chain C 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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PDB5qaw A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S70 S118 T209 G210 Y211 S244 R250
Binding residue
(residue number reindexed from 1)		S46 S94 T185 G186 Y187 S220 R226
Annotation score1
Binding affinityMOAD: Kd=400uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S46 K49 S94 Y99 W133 Y187
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

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Molecular Function
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Biological Process
External links

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