Structure of PDB 4yux Chain A Binding Site BS02

Receptor Information
>4yux Chain A (length=293) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGSELISGGWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKG
PWGTVMALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGV
LREVLRHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGL
AFVRQTPDNTYDVVIIDTTDPAGPASKLFGEAFYKDVLRILKPDGICCNQ
GESIWLDLELIEKMSRFIRETGFASVQYALMHVPTYPCGSIGTLVCSKKA
GVDVTKPLRPVEDMPFAKDLKYYDSEMHKASFALPRFARHINN
Ligand information
Ligand ID4JT
InChIInChI=1S/C8H8N2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2,(H2,9,10)
InChIKeySBZQHWWTOVFQFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2ccccc2SC1
ACDLabs 12.01
OpenEye OEToolkits 1.9.2		c1ccc2c(c1)N=C(CS2)N
FormulaC8 H8 N2 S
Name2H-1,4-benzothiazin-3-amine
ChEMBLCHEMBL3779908
DrugBank
ZINCZINC000000336180
PDB chain4yux Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yux Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		I63 Q64 Y73 Q201 T236 I242
Binding residue
(residue number reindexed from 1)		I62 Q63 Y72 Q200 T235 I241
Annotation score1
Binding affinityMOAD: ic50=180uM
PDBbind-CN: -logKd/Ki=3.74,IC50=180uM
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:4yux, PDBe:4yux, PDBj:4yux
PDBsum4yux
PubMed26327378
UniProtQ4DA73

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