Structure of PDB 3bmo Chain C Binding Site BS02

Receptor Information
>3bmo Chain C (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
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA
Ligand information
Ligand IDAX4
InChIInChI=1S/C11H12N4S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H4,12,13,14,15)
InChIKeyHJJXDVNITYURLZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S(c1nc(nc(N)c1)N)c2ccc(cc2)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)Sc2cc(nc(n2)N)N
CACTVS 3.341Cc1ccc(Sc2cc(N)nc(N)n2)cc1
FormulaC11 H12 N4 S
Name6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL578789
DrugBank
ZINC
PDB chain3bmo Chain C Residue 272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bmo Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 L208 L209 P210
Binding residue
(residue number reindexed from 1)		S94 F96 Y158 L192 L193 P194
Annotation score1
Binding affinityMOAD: Ki=5.4uM
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:3bmo, PDBe:3bmo, PDBj:3bmo
PDBsum3bmo
PubMed19916554
UniProtO76290

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