Structure of PDB 7yhc Chain D Binding Site BS03

Receptor Information

>7yhc Chain D (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: IU3
• InChI: InChI=1S/C16H12N4O4/c17-10-4-1-3-9(7-10)12-8-20(19-18-12)13-6-2-5-11(15(21)22)14(13)16(23)24/h1-8H,17H2,(H,21,22)(H,23,24)
• InChIKey: DWPDIQGMWFQFRN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)N)c2cn(nn2)c3cccc(c3C(=O)O)C(=O)O
  CACTVS 3.385: Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
• Formula: C16 H12 N4 O4
• Name: 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
• PDB chain: 7yhc Chain D Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7yhc Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors.
• Resolution: 2.153 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D117 D118 E146 N148 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): F31 Y36 W56 H85 D86 D87 E115 N117 H148 C167 G178 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:7yhc, PDBe:7yhc, PDBj:7yhc
• PDBsum: 7yhc
• PubMed: 37209449
• UniProt: Q9K2N0