Structure of PDB 4yuy Chain B Binding Site BS02

Receptor Information
>4yuy Chain B (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]
MPGSELISGGWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPK
GPWGTVMALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGG
VLREVLRHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDG
LAFVRQTPDNTYDVVIIDTTDPAGPASKLFGEAFYKDVLRILKPDGICCN
QGESIWLDLELIEKMSRFIRETGFASVQYALMHVPTYPCGSIGTLVCSKK
AGVDVTKPLRPVEDMPFAKDLKYYDSEMHKASFALPRFARHIN
Ligand information
Ligand ID1SQ
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKeyOSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2N
CACTVS 3.341Nc1nccc2ccccc12
FormulaC9 H8 N2
NameISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBLCHEMBL62083
DrugBank
ZINCZINC000000154817
PDB chain4yuy Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4yuy Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		I63 Q64 Y73 Q201 T236
Binding residue
(residue number reindexed from 1)		I63 Q64 Y73 Q201 T236
Annotation score1
Binding affinityMOAD: ic50=460uM
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:4yuy, PDBe:4yuy, PDBj:4yuy
PDBsum4yuy
PubMed26327378
UniProtQ4DA73

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