Structure of PDB 7r6z Chain A Binding Site BS01

Receptor Information

>7r6z Chain A (length=242) Species: 573 (Klebsiella pneumoniae)

MWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: 3I0
• InChI: InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
• InChIKey: APRRQJCCBSJQOQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1c2cc(cc(c2c(cc1S(=O)(=O)O)N)O)S(=O)(=O)O
  CACTVS 3.385: Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O
  ACDLabs 12.01: O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
• Formula: C10 H9 N O7 S2
• Name: 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
• ChEMBL: CHEMBL60494
• ZINC: ZINC000001648147
• PDB chain: 7r6z Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7r6z Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): S70 I102 S118 T209 G210 Y211 R250
• Binding residue (residue number reindexed from 1): S47 I79 S95 T186 G187 Y188 R227
• Annotation score: 1

Enzymatic activity

• 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

External links

• PDB: RCSB:7r6z, PDBe:7r6z, PDBj:7r6z
• PDBsum: 7r6z
• PubMed: 34817169
• UniProt: Q6XEC0