Structure of PDB 3jq8 Chain A Binding Site BS02

Receptor Information
>3jq8 Chain A (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
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDDX3
InChIInChI=1S/C9H14N6/c1-4-9(2,3)15-7-5(12-4)6(10)13-8(11)14-7/h1-3H3,(H5,10,11,13,14,15)
InChIKeyGDXJTHGAKWYHNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2c(nc1c(N=C(C(N1)(C)C)C)c2N)N
OpenEye OEToolkits 1.5.0CC1=Nc2c(nc(nc2NC1(C)C)N)N
CACTVS 3.341CC1=Nc2c(N)nc(N)nc2NC1(C)C
FormulaC9 H14 N6
Name6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine
ChEMBLCHEMBL566271
DrugBank
ZINCZINC000045253073
PDB chain3jq8 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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PDB3jq8 Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 Y155
Annotation score1
Binding affinityMOAD: Ki>35uM
PDBbind-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:3jq8, PDBe:3jq8, PDBj:3jq8
PDBsum3jq8
PubMed19916554
UniProtQ581W1

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