Structure of PDB 3jqa Chain A Binding Site BS02

Receptor Information
>3jqa 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 IDDX4
InChIInChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyWYWHKKSPHMUBEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C1c2ncnc2N=C(N1)N
CACTVS 3.341NC1=Nc2[nH]cnc2C(=S)N1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=S)NC(=N2)N
FormulaC5 H5 N5 S
Name2-amino-1,9-dihydro-6H-purine-6-thione
ChEMBLCHEMBL727
DrugBankDB00352
ZINCZINC000006382803
PDB chain3jqa Chain A 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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PDB3jqa Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 Y155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.46,Ki=35uM
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:3jqa, PDBe:3jqa, PDBj:3jqa
PDBsum3jqa
PubMed19916554
UniProtQ581W1

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