Structure of PDB 3bmn Chain B Binding Site BS02

Receptor Information
>3bmn Chain B (length=252) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA
Ligand information
Ligand IDAX3
InChIInChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
InChIKeyLVQDKIWDGQRHTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(nc(nc1N)NC2CC2)N
CACTVS 3.341Nc1nc(N)nc(NC2CC2)n1
OpenEye OEToolkits 1.5.0C1CC1Nc2nc(nc(n2)N)N
FormulaC6 H10 N6
NameN~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
ChEMBLCHEMBL1231107
DrugBank
ZINCZINC000000001239
PDB chain3bmn Chain B Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bmn Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 P210
Binding residue
(residue number reindexed from 1)		R13 S94 F96 Y158 P194
Annotation score1
Binding affinityMOAD: Ki>35uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D145 Y158 K162
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:3bmn, PDBe:3bmn, PDBj:3bmn
PDBsum3bmn
PubMed19916554
UniProtO76290

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