Structure of PDB 7dv1 Chain B Binding Site BS04

Receptor Information

>7dv1 Chain B (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: HN9
• InChI: InChI=1S/C11H10N2O3/c14-9-3-1-8(2-4-9)7-13-6-5-12-10(13)11(15)16/h1-6,14H,7H2,(H,15,16)
• InChIKey: LLGCUNZOZLGRNP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1Cn2ccnc2C(=O)O)O
  CACTVS 3.385: Oc1ccc(Cn2ccnc2C(O)=O)cc1
• Formula: C11 H10 N2 O3
• Name: 1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid
• ChEMBL: CHEMBL165087
• ZINC: ZINC000027873512
• PDB chain: 7dv1 Chain B Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dv1 Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
• Resolution: 1.966 Å
• Binding residue (original residue number in PDB): Y67 W87 D118 H179 R205 N210 H240
• Binding residue (residue number reindexed from 1): Y36 W56 D87 H148 R174 N179 H209
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:7dv1, PDBe:7dv1, PDBj:7dv1
• PDBsum: 7dv1
• PubMed: 34763944
• UniProt: Q9K2N0