Structure of PDB 8sqf Chain B Binding Site BS01

Receptor Information
>8sqf Chain B (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 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 B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		I102 V120 T209 Y211 R214 R250
Binding residue
(residue number reindexed from 1)		I80 V98 T187 Y189 R192 R228
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
View graph for
Biological Process
External links
PDB RCSB:8sqf, PDBe:8sqf, PDBj:8sqf
PDBsum8sqf
PubMed38117688
UniProtQ6XEC0

[Back to BioLiP]