Structure of PDB 4yuz Chain A Binding Site BS02

Receptor Information

>4yuz Chain A (length=273) Species: 353153 (Trypanosoma cruzi strain CL Brener)

GWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTVMAL
DGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVLRHG
TVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQTPD
NTYDVVIIDTTAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRFIRE
TGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPFAKDL
KYYDSEMHKASFALPRFARHINN

Ligand information

• Ligand ID: 4JV
• InChI: InChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)9-21-13-4-2-3-12-14(13)15(17)20-16(18)19-12/h2-8H,9H2,1H3,(H4,17,18,19,20)
• InChIKey: XITJNLVILSJJHU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N
  ACDLabs 12.01: c1cc(c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C
  CACTVS 3.385: Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1
• Formula: C16 H16 N4 O
• Name: 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
• ChEMBL: CHEMBL251257
• PDB chain: 4yuz Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yuz Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): Q22 P238 C239
• Binding residue (residue number reindexed from 1): Q13 P217 C218
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.04,IC50=9.1uM

Enzymatic activity

• Enzyme Commision number: 2.5.1.16: spermidine synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004766 spermidine synthase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006596 polyamine biosynthetic process

External links

• PDB: RCSB:4yuz, PDBe:4yuz, PDBj:4yuz
• PDBsum: 4yuz
• PubMed: 26327378
• UniProt: Q4DA73