Structure of PDB 2x9n Chain D Binding Site BS02

Receptor Information
>2x9n Chain D (length=247) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKER
SNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPL
VKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAF
SLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKW
RRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDAX3
InChIInChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
InChIKeyLVQDKIWDGQRHTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(nc(nc1N)NC2CC2)N
CACTVS 3.341Nc1nc(N)nc(NC2CC2)n1
OpenEye OEToolkits 1.5.0C1CC1Nc2nc(nc(n2)N)N
FormulaC6 H10 N6
NameN~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
ChEMBLCHEMBL1231107
DrugBank
ZINCZINC000000001239
PDB chain2x9n Chain D Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x9n High-Resolution Structures of Trypanosoma Brucei Pteridine Reductase Ligand Complexes Inform on the Placement of New Molecular Entities in the Active Site of a Potential Drug Target
Resolution1.15 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 P210
Binding residue
(residue number reindexed from 1)		R12 S93 F95 Y153 P189
Annotation score1
Binding affinityMOAD: Ki>0.035mM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R12 D140 Y153 K157
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:2x9n, PDBe:2x9n, PDBj:2x9n
PDBsum2x9n
PubMed21123874
UniProtO76290

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