Structure of PDB 4yux Chain B Binding Site BS02

Receptor Information
>4yux Chain B (length=294) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPGSELISGGWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPK
GPWGTVMALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGG
VLREVLRHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDG
LAFVRQTPDNTYDVVIIDTTDPAGPASKLFGEAFYKDVLRILKPDGICCN
QGESIWLDLELIEKMSRFIRETGFASVQYALMHVPTYPCGSIGTLVCSKK
AGVDVTKPLRPVEDMPFAKDLKYYDSEMHKASFALPRFARHINN
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 B 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 Y237 I242
Binding residue
(residue number reindexed from 1)		I63 Q64 Y73 Q201 T236 Y237 I242
Annotation score1
Binding affinityMOAD: 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
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Biological Process
External links
PDB RCSB:4yux, PDBe:4yux, PDBj:4yux
PDBsum4yux
PubMed26327378
UniProtQ4DA73

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