Structure of PDB 3jqe Chain C Binding Site BS02

Receptor Information
>3jqe Chain C (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
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDDX8
InChIInChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKeyXIQVXNJSPIMGQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N
ACDLabs 10.04N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
FormulaC14 H11 N5 O2
Name2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL577934
DrugBank
ZINCZINC000045300422
PDB chain3jqe Chain C 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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PDB3jqe Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S95 F97 D161 M163 C168 Y174 G205 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 D142 M144 C149 Y155 G186 P191 W202
Annotation score1
Binding affinityMOAD: Ki=0.36uM
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:3jqe, PDBe:3jqe, PDBj:3jqe
PDBsum3jqe
PubMed19916554
UniProtQ581W1

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