Structure of PDB 1j3j Chain B Binding Site BS01

Receptor Information
>1j3j Chain B (length=216) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
NSLDMKYFRAVTTYVNESKYEKLKYKRCKYLKLQNVVVMGRTNWESIPKK
FKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIG
GSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYT
SNNTTLDFIIYKKTNN
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 chain1j3j Chain B Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1j3j Insights into antifolate resistance from malarial DHFR-TS structures.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 D54 F58 N108 I112 I164
Binding residue
(residue number reindexed from 1)		I14 C15 A16 D54 F58 N93 I97 I149
Annotation score1
Binding affinityMOAD: Ki=9.8nM
BindingDB: Ki=0.6nM,IC50=30900nM
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54
Catalytic site (residue number reindexed from 1) L46 D54
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1j3j, PDBe:1j3j, PDBj:1j3j
PDBsum1j3j
PubMed12704428
UniProtP13922|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase

[Back to BioLiP]