Structure of PDB 3jq9 Chain B Binding Site BS02

Receptor Information
>3jq9 Chain B (length=248) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
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 B 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 Y174 W221
Binding residue
(residue number reindexed from 1)		S94 F96 D141 M143 Y154 W201
Annotation score1
Binding affinityMOAD: Ki=0.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D141 Y154 K158
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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