Structure of PDB 3bmq Chain C Binding Site BS02

Receptor Information
>3bmq Chain C (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
LVQGGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDAX5
InChIInChI=1S/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
InChIKeyATPMWVFWJFZLJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S(c1nc(nc(N)c1)N)Cc2ccccc2
CACTVS 3.341Nc1cc(SCc2ccccc2)nc(N)n1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSc2cc(nc(n2)N)N
FormulaC11 H12 N4 S
Name6-(benzylsulfanyl)pyrimidine-2,4-diamine
ChEMBLCHEMBL566948
DrugBank
ZINCZINC000001670209
PDB chain3bmq Chain C Residue 271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bmq Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y157 P193 W204
Annotation score1
Binding affinityMOAD: Ki=3.2uM
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:3bmq, PDBe:3bmq, PDBj:3bmq
PDBsum3bmq
PubMed19916554
UniProtO76290

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