Structure of PDB 8r5u Chain A Binding Site BS03

Receptor Information

>8r5u Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: Y4E
• InChI: InChI=1S/C10H12N2S2/c13-5-10-12-8-4-2-1-3-7(8)11-9(12)6-14-10/h1-4,9-11,13H,5-6H2/t9-,10-/m1/s1
• InChIKey: PBXWHODMWKJRIF-NXEZZACHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)NC3N2C(SC3)CS
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)N[C@@H]3N2[C@H](SC3)CS
  CACTVS 3.385: SC[CH]1SC[CH]2Nc3ccccc3N12
  CACTVS 3.385: SC[C@H]1SC[C@@H]2Nc3ccccc3N12
• Formula: C10 H12 N2 S2
• Name: [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
• PDB chain: 8r5u Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r5u Rational Design of Benzobisheterocycle Metallo-beta-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179
• Binding residue (residue number reindexed from 1): F31 Y36 W56 H85 D87 H148
• 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:8r5u, PDBe:8r5u, PDBj:8r5u
• PDBsum: 8r5u
• PubMed: 38373290
• UniProt: Q9K2N0