Structure of PDB 3bmo Chain D Binding Site BS02

Receptor Information
>3bmo Chain D (length=251) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
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 D Residue 271 [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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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 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y157 L191 L192 P193 W204
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 D144 Y157 K161
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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