Structure of PDB 4yv2 Chain A Binding Site BS02

Receptor Information
>4yv2 Chain A (length=278) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELISGGWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWG
TVMALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLRE
VLRHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFV
RQTPDNTYDVVIIDTEAFYKDVLRILKPDGICCNQGESIWLDLELIEKMS
RFIRETGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMP
FAKDLKYYDSEMHKASFALPRFARHINN
Ligand information
Ligand ID4K3
InChIInChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
InChIKeyYSPHRFZMBKXSAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385SCCC(=O)Nc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)NC(=O)CCS
ACDLabs 12.01c1ccc(cc1)NC(CCS)=O
FormulaC9 H11 N O S
NameN-phenyl-3-sulfanylpropanamide
ChEMBL
DrugBank
ZINCZINC000005299170
PDB chain4yv2 Chain B Residue 303 [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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PDB4yv2 Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase
Resolution2.17 Å
Binding residue
(original residue number in PDB)		M24 W53 I63 T236
Binding residue
(residue number reindexed from 1)		M20 W49 I59 T220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.29,IC50=0.051uM
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:4yv2, PDBe:4yv2, PDBj:4yv2
PDBsum4yv2
PubMed26327378
UniProtQ4DA73

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