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BioLiP

Structure of PDB 5dts Chain A Binding Site BS01

Receptor Information
>5dts Chain A (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 ID5F8
InChIInChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
InChIKeyPXASTGBSGPFLFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)C(=O)O)c2cccnc2
ACDLabs 12.01
CACTVS 3.385		OC(=O)c1cccc(c1)c2cccnc2
FormulaC12 H9 N O2
Name3-(pyridin-3-yl)benzoic acid
ChEMBLCHEMBL3896367
DrugBank
ZINCZINC000002581037
PDB chain5dts Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dts Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening.
Resolution1.94016 Å
Binding residue
(original residue number in PDB)		S70 S118 T209 G210 Y211 R250
Binding residue
(residue number reindexed from 1)		S46 S94 T185 G186 Y187 R226
Annotation score1
Binding affinityMOAD: Kd=280uM
BindingDB: IC50=240000nM,Kd=280000nM
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
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links

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