Structure of PDB 1j3i Chain A Binding Site BS01

Receptor Information
>1j3i Chain A (length=223) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
NSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTSWE
SIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYK
CFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISV
SDVYTSNNTTLDFIIYKKTNNKM
Ligand information
Ligand IDWRA
InChIInChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
InChIKeyMJZJYWCQPMNPRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C
CACTVS 3.341CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
ACDLabs 10.04Clc2cc(OCCCON1C(=NC(=NC1(C)C)N)N)c(Cl)cc2Cl
FormulaC14 H18 Cl3 N5 O2
Name6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE;
4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
ChEMBLCHEMBL129788
DrugBankDB08734
ZINCZINC000003581056
PDB chain1j3i Chain A Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j3i Insights into antifolate resistance from malarial DHFR-TS structures.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		I14 C15 D54 M55 F58 P113 F116 I164
Binding residue
(residue number reindexed from 1)		I14 C15 D54 M55 F58 P103 F106 I154
Annotation score1
Binding affinityMOAD: Ki=0.011nM
BindingDB: IC50=0.570000nM,Ki=0.5nM
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:1j3i, PDBe:1j3i, PDBj:1j3i
PDBsum1j3i
PubMed12704428
UniProtP13922|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase

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