Structure of PDB 3mcv Chain B Binding Site BS02

Receptor Information
>3mcv Chain B (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
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDMCV
InChIInChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)
InChIKeyXJFDLPAAAIBWID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC
CACTVS 3.370COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
ACDLabs 12.01n1c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N
FormulaC16 H18 N4 O2 S
Name5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL107023
DrugBank
ZINCZINC000005889010
PDB chain3mcv Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mcv High-resolution structures of Trypanosoma brucei pteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C151 Y157 W204
Annotation score1
Binding affinityMOAD: Ki=70nM
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 1.5.1.33: pteridine reductase.
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:3mcv, PDBe:3mcv, PDBj:3mcv
PDBsum3mcv
PubMed21123874
UniProtO76290

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