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BioLiP

Structure of PDB 2blc Chain A Binding Site BS02

Receptor Information
>2blc Chain A (length=215) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLSDVFDIYAICACCKVAPTSEGTKNEPFSPRTFRGLGNKGTLPWKCNS
VDMKYFRSVTTYVDESKYEKLKWKRERYLRMEKLQNVVVMGRSNWESIPK
QYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFII
GGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEVY
NSKGTTLDFLVYSKV
Ligand information
Ligand IDCP7
InChIInChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
InChIKeyXREDUPOVEQDQQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(c(nc1N)N)c2ccccc2)CC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccccc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccccc2
FormulaC12 H14 N4
Name6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL22148
DrugBankDB07577
ZINCZINC000013282257
PDB chain2blc Chain A Residue 1240 [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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PDB2blc Crystal Structure of Dihydrofolate Reductase from Plasmodium Vivax: Pyrimethamine Displacement Linked with Mutation-Induced Resistance.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I13 C14 A15 D53 F57 N117
Binding residue
(residue number reindexed from 1)		I12 C13 A14 D52 F56 N94
Annotation score1
Binding affinityMOAD: Ki=7.3nM
BindingDB: Ki=0.03nM,IC50=1820nM
Enzymatic activity
Catalytic site (original residue number in PDB) L45 D53
Catalytic site (residue number reindexed from 1) L44 D52
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0050661 NADP binding
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2blc, PDBe:2blc, PDBj:2blc
PDBsum2blc
PubMed16135570
UniProtO02604|DRTS_PLAVI Bifunctional dihydrofolate reductase-thymidylate synthase

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