Structure of PDB 4yv1 Chain A Binding Site BS01

Receptor Information
>4yv1 Chain A (length=273) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTVMAL
DGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVLRHG
TVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQTPD
NTYDVVIIDTTAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRFIRE
TGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPFAKDL
KYYDSEMHKASFALPRFARHINN
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 chain4yv1 Chain A Residue 301 [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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PDB4yv1 Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q40 L59 Q64 Y73 H74 G95 D98 D118 I119 D149 G150 D168 T169 T170
Binding residue
(residue number reindexed from 1)		Q31 L50 Q55 Y64 H65 G86 D89 D109 I110 D140 G141 D159 T160 T161
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:4yv1, PDBe:4yv1, PDBj:4yv1
PDBsum4yv1
PubMed26327378
UniProtQ4DA73

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