Structure of PDB 5dtt Chain C Binding Site BS01

Receptor Information
>5dtt Chain C (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand ID5F5
InChIInChI=1S/C10H7NO2S/c12-10(13)8-3-1-2-7(6-8)9-11-4-5-14-9/h1-6H,(H,12,13)
InChIKeyBLFSSABBFANDKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)C(=O)O)c2nccs2
CACTVS 3.385OC(=O)c1cccc(c1)c2sccn2
ACDLabs 12.01c2(c1sccn1)cccc(c2)C(O)=O
FormulaC10 H7 N O2 S
Name3-(1,3-thiazol-2-yl)benzoic acid
ChEMBLCHEMBL3967375
DrugBank
ZINCZINC000004253950
PDB chain5dtt Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dtt Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening.
Resolution2.10001 Å
Binding residue
(original residue number in PDB)		S70 I102 T209 G210 Y211 L247 R250
Binding residue
(residue number reindexed from 1)		S47 I79 T186 G187 Y188 L224 R227
Annotation score1
Binding affinityMOAD: Kd=310uM
PDBbind-CN: -logKd/Ki=3.51,Kd=310uM
BindingDB: Kd=310000nM,IC50=250000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S47 K50 S95 Y100 W134 Y188
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5dtt, PDBe:5dtt, PDBj:5dtt
PDBsum5dtt
PubMed27165692
UniProtQ6XEC0

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