Structure of PDB 3mcv Chain D Binding Site BS02

Receptor Information
>3mcv Chain D (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
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 D 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 G205 V206 P210 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C150 Y156 G187 V188 P192 M195 W203
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 D143 Y156 K160
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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