Structure of PDB 7uox Chain B Binding Site BS03

Receptor Information

>7uox Chain B (length=240) Species: 573 (Klebsiella pneumoniae)

EIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLI
VRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGM
DALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGP
LKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY
AASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKL

Ligand information

• Ligand ID: O0L
• InChI: InChI=1S/C14H12N4O2/c19-8-9-4-6-10(7-5-9)11-2-1-3-12(20)13(11)14-15-17-18-16-14/h1-7,19-20H,8H2,(H,15,16,17,18)
• InChIKey: MHFBCDLPGNNTMV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(c(c1)O)c2[nH]nnn2)c3ccc(cc3)CO
  ACDLabs 12.01: OCc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1
  CACTVS 3.385: OCc1ccc(cc1)c2cccc(O)c2c3[nH]nnn3
• Formula: C14 H12 N4 O2
• Name: (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
• ChEMBL: CHEMBL5285307
• PDB chain: 7uox Chain B Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7uox Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
• Resolution: 0.99 Å
• Binding residue (original residue number in PDB): I35 H189 K211 N220 H250
• Binding residue (residue number reindexed from 1): I6 H160 K182 N191 H221
• 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
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:7uox, PDBe:7uox, PDBj:7uox
• PDBsum: 7uox
• PubMed: 36475645
• UniProt: E9NWK5