Structure of PDB 8fqn Chain A Binding Site BS01

Receptor Information

>8fqn Chain A (length=358) Species: 470 (Acinetobacter baumannii)

TPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDK
KAVNSSTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPI
DQVNLLQLATYTSGNLALQFPDEVKTDQQVLTFFKDWKPKNSIGEYRQYS
NPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAF
GYNQENQPIRVNRGPLDAAPAYGVKSTLPDMLSFIHANLNPQKYPADIQR
AINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTA
ISKEPSVKMYHKTGSTNGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAA
YAVLNAIK

Ligand information

• Ligand ID: GLY
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(=O)O)N
  CACTVS 3.341: NCC(O)=O
  ACDLabs 10.04: O=C(O)CN
• Formula: C2 H5 N O2
• Name: GLYCINE
• ChEMBL: CHEMBL773
• DrugBank: DB00145
• ZINC: ZINC000004658552
• PDB chain: 8fqn Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fqn Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum.
• Resolution: 1.256 Å
• Binding residue (original residue number in PDB): E273 S287 N288 T314
• Binding residue (residue number reindexed from 1): E272 S286 N287 T313
• 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:0046677 response to antibiotic

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:8fqn, PDBe:8fqn, PDBj:8fqn
• PDBsum: 8fqn
• PubMed: 37358467
• UniProt: A7Y407