Structure of PDB 3jqd Chain B Binding Site BS02

Receptor Information
>3jqd 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 IDDX7
InChIInChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)
InChIKeyVQYNAWQVXOOXHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
CACTVS 3.341NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
ACDLabs 10.04N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3
FormulaC13 H9 N5 O
Name2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL578160
DrugBank
ZINCZINC000045300976
PDB chain3jqd 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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PDB3jqd 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 D161 C168 Y174 G205 P210
Binding residue
(residue number reindexed from 1)		S94 F96 D141 C148 Y154 G185 P190
Annotation score1
Binding affinityMOAD: Ki=0.71uM
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:3jqd, PDBe:3jqd, PDBj:3jqd
PDBsum3jqd
PubMed19916554
UniProtQ581W1

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