Structure of PDB 4yv1 Chain B Binding Site BS02

Receptor Information
>4yv1 Chain B (length=288) 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
RQTPDNTYDVVIIDTTDPAGPASKLFAFYKDVLRILKPDGICCNQGESIW
LDLELIEKMSRFIRETGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVT
KPLRPVEDMPFAKDLKYYDSEMHKASFALPRFARHINN
Ligand information
Ligand ID4K2
InChIInChI=1S/C15H16N2O2/c18-15(17-10-2-1-3-11-17)19-13-8-4-6-12-7-5-9-16-14(12)13/h4-9H,1-3,10-11H2
InChIKeyNMAHWWYZVAQAMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Oc1cccc2cccnc12)N3CCCCC3
ACDLabs 12.01c2cc1cccnc1c(c2)OC(=O)N3CCCCC3
OpenEye OEToolkits 1.9.2c1cc2cccnc2c(c1)OC(=O)N3CCCCC3
FormulaC15 H16 N2 O2
Namequinolin-8-yl piperidine-1-carboxylate
ChEMBLCHEMBL4912170
DrugBank
ZINCZINC000000107100
PDB chain4yv1 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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PDB4yv1 Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E14 W19 Q22 M24 P238 C239
Binding residue
(residue number reindexed from 1)		E10 W15 Q18 M20 P232 C233
Annotation score1
Binding affinityMOAD: ic50=830uM
PDBbind-CN: -logKd/Ki=3.08,IC50=830uM
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:4yv1, PDBe:4yv1, PDBj:4yv1
PDBsum4yv1
PubMed26327378
UniProtQ4DA73

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