Structure of PDB 8sqf Chain A Binding Site BS01

Receptor Information
>8sqf Chain A (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 IDWIP
InChIInChI=1S/C21H16O6/c22-17-9-15(8-16(10-17)20(23)24)14-6-7-18(21(25)26)19(11-14)27-12-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,23,24)(H,25,26)
InChIKeyFJNFFUWJFGQZFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2
ACDLabs 12.01O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2cc(ccc2C(=O)O)c3cc(cc(c3)O)C(=O)O
FormulaC21 H16 O6
Name(1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8sqf 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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PDB8sqf Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L158 T209 Y211 R214 R250
Binding residue
(residue number reindexed from 1)		L135 T186 Y188 R191 R227
Annotation score1
Enzymatic activity
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:8sqf, PDBe:8sqf, PDBj:8sqf
PDBsum8sqf
PubMed38117688
UniProtQ6XEC0

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