Structure of PDB 3jq9 Chain A Binding Site BS02

Receptor Information
>3jq9 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 IDAX1
InChIInChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)
InChIKeyLODZVZHIOMSXPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2
CACTVS 3.341NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
ACDLabs 10.04N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N
FormulaC14 H9 N5 O3
Name2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL568414
DrugBank
ZINCZINC000045260387
PDB chain3jq9 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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PDB3jq9 Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S95 F97 D161 M163 C168 Y174 P210
Binding residue
(residue number reindexed from 1)		S94 F96 D142 M144 C149 Y155 P191
Annotation score1
Binding affinityMOAD: Ki=0.4uM
PDBbind-CN: -logKd/Ki=6.40,Ki=0.4uM
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:3jq9, PDBe:3jq9, PDBj:3jq9
PDBsum3jq9
PubMed19916554
UniProtQ581W1

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