Structure of PDB 3jqf Chain A Binding Site BS02

Receptor Information
>3jqf Chain A (length=249) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDAX2
InChIInChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
InChIKeyJDSHMPZPIAZGSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(nc(nc1N)N)N
OpenEye OEToolkits 1.5.0c1(nc(nc(n1)N)N)N
CACTVS 3.341Nc1nc(N)nc(N)n1
FormulaC3 H6 N6
Name1,3,5-triazine-2,4,6-triamine;
Melamine
ChEMBLCHEMBL1231106
DrugBank
ZINCZINC000000897751
PDB chain3jqf Chain A Residue 270 [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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PDB3jqf Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 Y155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.46,Ki=35uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D142 Y155 K159
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:3jqf, PDBe:3jqf, PDBj:3jqf
PDBsum3jqf
PubMed19916554
UniProtQ581W1

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