Structure of PDB 2bl9 Chain A Binding Site BS02

Receptor Information
>2bl9 Chain A (length=216) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLSDVFDIYAICACCKVAPTSAGTKNEPFSPRTFRGLGNKGTLPWKCNS
VDMKYFSSVTTYVDESKYEKLKWKRERYLRMEAKLQNVVVMGRSSWESIP
KQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFI
IGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEV
YNSKGTTLDFLVYSKV
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 chain2bl9 Chain A Residue 1240 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bl9 Crystal Structure of Dihydrofolate Reductase from Plasmodium Vivax: Pyrimethamine Displacement Linked with Mutation-Induced Resistance.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I13 C14 A15 D53 F57 S117 I121 I173
Binding residue
(residue number reindexed from 1)		I12 C13 A14 D52 F56 S95 I99 I151
Annotation score1
Binding affinityMOAD: Ki=0.16nM
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:2bl9, PDBe:2bl9, PDBj:2bl9
PDBsum2bl9
PubMed16135570
UniProtO02604|DRTS_PLAVI Bifunctional dihydrofolate reductase-thymidylate synthase

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