Structure of PDB 4yuz Chain D Binding Site BS02

Receptor Information
>4yuz Chain D (length=277) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELISGGWFREENDPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTV
MALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVL
RHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQ
TPDNTYDVVIIDTGEAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSR
FIRETGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPF
AKDLKYYDSEMHKASFALPRFARHINN
Ligand information
Ligand ID4JV
InChIInChI=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)
InChIKeyXITJNLVILSJJHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N
ACDLabs 12.01c1cc(c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C
CACTVS 3.385Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1
FormulaC16 H16 N4 O
Name5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
ChEMBLCHEMBL251257
DrugBank
ZINC
PDB chain4yuz Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yuz Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		E14 M24 S25 L26 W53 P235 T236
Binding residue
(residue number reindexed from 1)		E10 M18 S19 L20 W47 P218 T219
Annotation score1
Binding affinityMOAD: 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4yuz, PDBe:4yuz, PDBj:4yuz
PDBsum4yuz
PubMed26327378
UniProtQ4DA73

[Back to BioLiP]