Structure of PDB 4yuz Chain B Binding Site BS02

Receptor Information
>4yuz Chain B (length=276) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELISGGWFREEPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTVMA
LDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVLRH
GTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQTP
DNTYDVVIIDTTGEAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRF
IRETGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPFA
KDLKYYDSEMHKASFALPRFARHINN
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 B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 W53 T236
Binding residue
(residue number reindexed from 1)		E10 M16 S17 W45 T218
Annotation score1
Binding affinityMOAD: ic50=9.1uM
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

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

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