Structure of PDB 2blb Chain A Binding Site BS02
Receptor Information
>2blb Chain A (length=217) Species:
5855
(Plasmodium vivax) [
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ENLSDVFDIYAICACCKVAPTSAGTKNEPFSPRTFRGLGNKGTLPWKCNS
VDMKYFSSVTTYVDESKYEKLKWKRERYLRMEASKLQNVVVMGRSSWESI
PKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCF
IIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSE
VYNSKGTTLDFLVYSKV
Ligand information
Ligand ID
CP7
InChI
InChI=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)
InChIKey
XREDUPOVEQDQQS-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
n1c(c(c(nc1N)N)c2ccccc2)CC
CACTVS 3.341
CCc1nc(N)nc(N)c1c2ccccc2
OpenEye OEToolkits 1.5.0
CCc1c(c(nc(n1)N)N)c2ccccc2
Formula
C12 H14 N4
Name
6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
ChEMBL
CHEMBL22148
DrugBank
DB07577
ZINC
ZINC000013282257
PDB chain
2blb Chain A Residue 1240 [
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Receptor-Ligand Complex Structure
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PDB
2blb
Crystal Structure of Dihydrofolate Reductase from Plasmodium Vivax: Pyrimethamine Displacement Linked with Mutation-Induced Resistance.
Resolution
3.0 Å
Binding residue
(original residue number in PDB)
I13 C14 A15 D53 F57 I173
Binding residue
(residue number reindexed from 1)
I12 C13 A14 D52 F56 I152
Annotation score
1
Binding affinity
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:2blb
,
PDBe:2blb
,
PDBj:2blb
PDBsum
2blb
PubMed
16135570
UniProt
O02604
|DRTS_PLAVI Bifunctional dihydrofolate reductase-thymidylate synthase
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