Structure of PDB 8r7m Chain A Binding Site BS01

Receptor Information

>8r7m Chain A (length=263) Species: 573 (Klebsiella pneumoniae)

QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVM
AAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAA
ALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPG
DPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGL
PTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRD
VLASAARIIAEGL

Ligand information

• Ligand ID: BO3
• InChI: InChI=1S/BH3O3/c2-1(3)4/h2-4H
• InChIKey: KGBXLFKZBHKPEV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: B(O)(O)O
  ACDLabs 10.04
  CACTVS 3.341: OB(O)O
• Formula: B H3 O3
• Name: BORIC ACID
• ChEMBL: CHEMBL42403
• DrugBank: DB11326
• ZINC: ZINC000245189278
• PDB chain: 8r7m Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r7m Time-resolved crystallography of boric acid binding to the active site serine of the Beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): S70 S130 G236 S237
• Binding residue (residue number reindexed from 1): S45 S105 G211 S212
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0030655 beta-lactam antibiotic catabolic process
• GO:0046677 response to antibiotic

External links

• PDB: RCSB:8r7m, PDBe:8r7m, PDBj:8r7m
• PDBsum: 8r7m
• PubMed: 38969718
• UniProt: A0A2S1JJX2