Structure of PDB 2bla Chain A Binding Site BS02

Receptor Information
>2bla Chain A (length=217) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLSDVFDIYAICACCKVAPTSEGTKNEPFSPRTFRGLGNKGTLPWKCNS
VDMKYFRSVTTYVDESKYEKLKWKRERYLRMNADKLQNVVVMGRSNWESI
PKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCF
IIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSE
VYNSKGTTLDFLVYSKV
Ligand information
Ligand IDCP6
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(c1c(nc(nc1CC)N)N)cc2
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
FormulaC12 H13 Cl N4
Name5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
PYRIMETHAMINE
ChEMBLCHEMBL36
DrugBankDB00205
ZINCZINC000000057464
PDB chain2bla Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bla Crystal Structure of Dihydrofolate Reductase from Plasmodium Vivax: Pyrimethamine Displacement Linked with Mutation-Induced Resistance.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C14 A15 D53 M54 F57 N117 I173
Binding residue
(residue number reindexed from 1)		C13 A14 D52 M53 F56 N96 I152
Annotation score1
Binding affinityMOAD: Ki=50nM
BindingDB: IC50=180nM,Ki=0.21nM
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:2bla, PDBe:2bla, PDBj:2bla
PDBsum2bla
PubMed16135570
UniProtO02604|DRTS_PLAVI Bifunctional dihydrofolate reductase-thymidylate synthase

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