Structure of PDB 3jqb Chain C Binding Site BS02

Receptor Information
>3jqb Chain C (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 IDDX6
InChIInChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)
InChIKeyGPZHVIFHNQJWLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1
FormulaC14 H14 N4 O
Name2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
ChEMBLCHEMBL567351
DrugBank
ZINCZINC000036374070
PDB chain3jqb 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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PDB3jqb Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 V206 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C148 Y154 V186 P190 W201
Annotation score1
Binding affinityMOAD: Ki=0.96uM
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:3jqb, PDBe:3jqb, PDBj:3jqb
PDBsum3jqb
PubMed19916554
UniProtQ581W1

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