Structure of PDB 5qa6 Chain B Binding Site BS01

Receptor Information

>5qa6 Chain B (length=242) Species: 573 (Klebsiella pneumoniae)

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: AUV
• InChI: InChI=1S/C13H10O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8,14H,(H,15,16)
• InChIKey: OCZVWZVTEQXRPI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(c(c1)c2cccc(c2)C(=O)O)O
  CACTVS 3.385: OC(=O)c1cccc(c1)c2ccccc2O
• Formula: C13 H10 O3
• Name: 3-(2-hydroxyphenyl)benzoic acid
• ChEMBL: CHEMBL4165953
• ZINC: ZINC000016947593
• PDB chain: 5qa6 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qa6 A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Y117 Y211 R250
• Binding residue (residue number reindexed from 1): Y94 Y188 R227
• Annotation score: 1
• Binding affinity: MOAD: Kd=175uM

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:5qa6, PDBe:5qa6, PDBj:5qa6
• PDBsum: 5qa6
• PubMed: 29348071
• UniProt: Q6XEC0