Structure of PDB 4yuw Chain B Binding Site BS02

Receptor Information
>4yuw 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 ID4JU
InChIInChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
InChIKeyKSMVBYPXNKCPAJ-LJGSYFOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](N)CC1
OpenEye OEToolkits 1.9.2CC1CCC(CC1)N
CACTVS 3.385C[C@@H]1CC[C@@H](N)CC1
ACDLabs 12.01NC1CCC(CC1)C
FormulaC7 H15 N
Nametrans-4-methylcyclohexanamine
ChEMBLCHEMBL3780789
DrugBank
ZINCZINC000100008245
PDB chain4yuw 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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PDB4yuw Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q64 T169 D171 Q201 Y237 I242
Binding residue
(residue number reindexed from 1)		Q64 T169 D171 Q201 Y237 I242
Annotation score1
Binding affinityMOAD: ic50=1.7uM
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:4yuw, PDBe:4yuw, PDBj:4yuw
PDBsum4yuw
PubMed26327378
UniProtQ4DA73

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