Structure of PDB 4yux Chain B Binding Site BS01

Receptor Information
>4yux 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 IDS4M
InChIInChI=1S/C14H24N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22,24H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
InChIKeyKIZZALRCMBIHBH-IDTAVKCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(CCCN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[S@@H](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[SH](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN)C)N
CACTVS 3.341C[SH](CCCN)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC14 H24 N6 O3 S
Name5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE
ChEMBL
DrugBank
ZINC
PDB chain4yux Chain B Residue 501 [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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PDB4yux Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q64 H74 D98 D118 I119 V123 G150 D168 T169 T170 P175 A176 L179
Binding residue
(residue number reindexed from 1)		Q64 H74 D98 D118 I119 V123 G150 D168 T169 T170 P175 A176 L179
Annotation score3
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:4yux, PDBe:4yux, PDBj:4yux
PDBsum4yux
PubMed26327378
UniProtQ4DA73

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