Structure of PDB 3jq7 Chain D Binding Site BS02

Receptor Information
>3jq7 Chain D (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 IDDX2
InChIInChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
InChIKeyFNYLWPVRPXGIIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N
ACDLabs 10.04n1c3c(nc(c1c2ccccc2)N)nc(nc3N)N
CACTVS 3.341Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1
FormulaC12 H11 N7
Name6-phenylpteridine-2,4,7-triamine
ChEMBLCHEMBL585
DrugBankDB00384
ZINCZINC000000120286
PDB chain3jq7 Chain D 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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PDB3jq7 Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 L209 P210
Binding residue
(residue number reindexed from 1)		R13 S94 F96 Y155 L190 P191
Annotation score1
Binding affinityMOAD: Ki=1.2uM
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:3jq7, PDBe:3jq7, PDBj:3jq7
PDBsum3jq7
PubMed19916554
UniProtQ581W1

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