Structure of PDB 5qaj Chain C Binding Site BS01

Receptor Information

>5qaj Chain C (length=242) Species: 573 (Klebsiella pneumoniae)

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: VBC
• InChI: InChI=1S/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: AZMVFOPKHNNXDO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)C(=O)O)c2ccc(cc2)N
  CACTVS 3.385: Nc1ccc(cc1)c2cccc(c2)C(O)=O
• Formula: C13 H11 N O2
• Name: 3-(4-aminophenyl)benzoic acid
• ChEMBL: CHEMBL371115
• ZINC: ZINC000002522309
• PDB chain: 5qaj Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qaj A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): T209 Y211 R250
• Binding residue (residue number reindexed from 1): T186 Y188 R227
• Annotation score: 1
• Binding affinity: MOAD: Kd=330uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S118 Y123 W157 Y211
• Catalytic site (residue number reindexed from 1): S47 K50 S95 Y100 W134 Y188
• 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:5qaj, PDBe:5qaj, PDBj:5qaj
• PDBsum: 5qaj
• PubMed: 29348071
• UniProt: Q6XEC0