Structure of PDB 5qa7 Chain C Binding Site BS01

Receptor Information

>5qa7 Chain C (length=242) Species: 573 (Klebsiella pneumoniae)

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: IQQ
• InChI: InChI=1S/C13H10O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H,(H,15,16)
• InChIKey: CTFCUBMVYRSJLK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1cccc(c1)c2cccc(O)c2
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)C(=O)O)c2cccc(c2)O
• Formula: C13 H10 O3
• Name: 3-(3-hydroxyphenyl)benzoic acid
• ChEMBL: CHEMBL4173880
• ZINC: ZINC000002528944
• PDB chain: 5qa7 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qa7 A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): I102 Y211 R250
• Binding residue (residue number reindexed from 1): I79 Y188 R227
• Annotation score: 1
• Binding affinity: MOAD: Kd=110uM

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:5qa7, PDBe:5qa7, PDBj:5qa7
• PDBsum: 5qa7
• PubMed: 29348071
• UniProt: Q6XEC0