Structure of PDB 8sqg Chain B Binding Site BS01

Receptor Information

>8sqg Chain B (length=242) Species: 573 (Klebsiella pneumoniae)

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: X6Q
• InChI: InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: MQPAJUHCROZLSV-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
  OpenEye OEToolkits 2.0.7: CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O
  CACTVS 3.385: CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O
• Formula: C24 H21 N O7
• Name: (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
• PDB chain: 8sqg Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sqg Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): I102 T104 W105 Y117 V120 R214 R250
• Binding residue (residue number reindexed from 1): I79 T81 W82 Y94 V97 R191 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

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:8sqg, PDBe:8sqg, PDBj:8sqg
• PDBsum: 8sqg
• PubMed: 38117688
• UniProt: Q6XEC0