Structure of PDB 7a60 Chain A Binding Site BS03

Receptor Information

>7a60 Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: QZH
• InChI: InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1
• InChIKey: BOALIGCXNFYTIN-MSZSNGJQSA-N
• SMILES:
  CACTVS 3.385: C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
  CACTVS 3.385: C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O
  OpenEye OEToolkits 2.0.7: CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O
• Formula: C12 H17 N O6 S
• Name: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid
• PDB chain: 7a60 Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7a60 Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179 C198 N210 H240
• Binding residue (residue number reindexed from 1): F31 Y36 W56 H85 D87 H148 C167 N179 H209
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 H116 D118 H179 C198 Y201 N210 H240
• Catalytic site (residue number reindexed from 1): H83 H85 D87 H148 C167 Y170 N179 H209
• 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:7a60, PDBe:7a60, PDBj:7a60
• PDBsum: 7a60
• PubMed: 33618159
• UniProt: Q9K2N0