Structure of PDB 6zyn Chain A Binding Site BS03

Receptor Information

>6zyn Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: QT2
• InChI: InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10-/m1/s1
• InChIKey: PUOMKKVEJFJZFE-LHLIQPBNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)CS
  OpenEye OEToolkits 2.0.7: CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS
  CACTVS 3.385: CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1
  CACTVS 3.385: CCOC(=O)[C@]1(CS)N[C@H](C(O)=O)C(C)(C)S1
• Formula: C10 H17 N O4 S2
• Name: (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
• PDB chain: 6zyn Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zyn 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
• Resolution: 1.40001 Å
• Binding residue (original residue number in PDB): F62 W87 H116 D118 H179 N210 H240
• Binding residue (residue number reindexed from 1): F31 W56 H85 D87 H148 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:6zyn, PDBe:6zyn, PDBj:6zyn
• PDBsum: 6zyn
• PubMed: 34164056
• UniProt: Q9K2N0