Structure of PDB 6tgd Chain B Binding Site BS05

Receptor Information

>6tgd Chain B (length=231) Species: 287 (Pseudomonas aeruginosa)

ETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVV
DTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIAT
YANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGH
TSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAA
FPKASMIVMSHSAPDSRAAITHTARMADKLR

Ligand information

• Ligand ID: N8Q
• InChI: InChI=1S/C12H14N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1,3,5,7,10H,2,4,6,8H2,(H,15,18)/t10-/m0/s1
• InChIKey: UPESTZWCQNGAJI-JTQLQIEISA-N
• SMILES:
  CACTVS 3.385: S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3
  OpenEye OEToolkits 2.0.7: c1cc(cnc1)C2=NNC(=S)N2C[C@@H]3CCCO3
  CACTVS 3.385: S=C1NN=C(N1C[CH]2CCCO2)c3cccnc3
  OpenEye OEToolkits 2.0.7: c1cc(cnc1)C2=NNC(=S)N2CC3CCCO3
• Formula: C12 H14 N4 O S
• Name: 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
• ZINC: ZINC000006926613
• PDB chain: 6tgd Chain B Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tgd Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
• Resolution: 1.33 Å
• Binding residue (original residue number in PDB): W93 H122 Q123 D124 H189 C208 H250
• Binding residue (residue number reindexed from 1): W54 H83 Q84 D85 H150 C169 H211
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H120 H122 D124 H189 C208 K211 N220 H250
• Catalytic site (residue number reindexed from 1): H81 H83 D85 H150 C169 K172 N181 H211
• 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:6tgd, PDBe:6tgd, PDBj:6tgd
• PDBsum: 6tgd
• PubMed: 32728062
• UniProt: M4JT39