Structure of PDB 8of2 Chain A Binding Site BS01

Receptor Information
>8of2 Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID3AY
InChIInChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
InChIKeyJTTIOYHBNXDJOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(nc1N)N)N
ACDLabs 10.04n1c(N)cc(nc1N)N
CACTVS 3.341Nc1cc(N)nc(N)n1
FormulaC4 H7 N5
NamePYRIMIDINE-2,4,6-TRIAMINE
ChEMBLCHEMBL571518
DrugBank
ZINCZINC000001511101
PDB chain8of2 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8of2 The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 Y155
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8of2, PDBe:8of2, PDBj:8of2
PDBsum8of2
PubMed38043491
UniProtQ581W1

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