Structure of PDB 5qat Chain D Binding Site BS01

Receptor Information
>5qat Chain D (length=243) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTF
KIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPV
YQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISF
LRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWW
VGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDT7O
InChIInChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyBHNLEDGKZQUQLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
FormulaC16 H14 O4
Name3-[3-(acetyloxymethyl)phenyl]benzoic acid
ChEMBLCHEMBL4166143
DrugBank
ZINC
PDB chain5qat Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qat A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S70 T209 G210 Y211 T213 R250
Binding residue
(residue number reindexed from 1)		S48 T187 G188 Y189 T191 R228
Annotation score1
Binding affinityMOAD: Kd=140uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S48 K51 S96 Y101 W135 Y189
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5qat, PDBe:5qat, PDBj:5qat
PDBsum5qat
PubMed29348071
UniProtQ6XEC0

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