Structure of PDB 3jqb Chain A Binding Site BS02

Receptor Information
>3jqb 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 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 A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 Y174 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y155 M194 W202
Annotation score1
Binding affinityMOAD: Ki=0.96uM
PDBbind-CN: -logKd/Ki=6.02,Ki=0.96uM
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:3jqb, PDBe:3jqb, PDBj:3jqb
PDBsum3jqb
PubMed19916554
UniProtQ581W1

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