Structure of PDB 5y4q Chain D Binding Site BS02

Receptor Information
>5y4q Chain D (length=270) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELISGGWFREENDPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTV
MALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVL
RHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQ
TPDNTYDVVIIDTFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRFIR
ETGFASVQYALMHVPTYIGTLVCSKKAGVDVTKPLRPVEDMPFAKDLKYY
DSEMHKASFALPRFARHINN
Ligand information
Ligand ID8OF
InChIInChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)
InChIKeyXEXJCSNBUIARJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2ccnc3ccccc23)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Nc2ccnc3c2cccc3
FormulaC16 H14 N2 O
NameN-(4-methoxyphenyl)quinolin-4-amine
ChEMBLCHEMBL1622847
DrugBank
ZINCZINC000000175584
PDB chain5y4q Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y4q Discovering a hidden allosteric binding site by combining molecular simulations and X-ray crystallography
Resolution2.07 Å
Binding residue
(original residue number in PDB)		E14 W53 I63 Y73 Q201 T236 Y237
Binding residue
(residue number reindexed from 1)		E10 W47 I57 Y67 Q181 T216 Y217
Annotation score1
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:5y4q, PDBe:5y4q, PDBj:5y4q
PDBsum5y4q
PubMed37521650
UniProtQ4DA73

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