Structure of PDB 5a5z Chain C Binding Site BS02

Receptor Information

>5a5z Chain C (length=236) Species: 573 (Klebsiella pneumoniae)

QQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRV
LVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAG
IATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPG
PGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAF
GAAFPKASMIVMSHSAPDSRAAITHTARMADKLRLE

Ligand information

• Ligand ID: WJZ
• InChI: InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
• InChIKey: YTGJWQPHMWSCST-VKHMYHEASA-N
• SMILES:
  CACTVS 3.385: C[C@H](S)C(=O)NCC(O)=O
  CACTVS 3.385: C[CH](S)C(=O)NCC(O)=O
  OpenEye OEToolkits 1.7.6: CC(C(=O)NCC(=O)O)S
  OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)NCC(=O)O)S
• Formula: C5 H9 N O3 S
• Name: TIOPRONIN;
  THIOLA
• ZINC: ZINC000000155905
• PDB chain: 5a5z Chain C Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a5z Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): H189 C208 K211 G219 N220 H250
• Binding residue (residue number reindexed from 1): H153 C172 K175 G183 N184 H214
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:5a5z, PDBe:5a5z, PDBj:5a5z
• PDBsum: 5a5z
• PubMed: 25815530
• UniProt: C7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)