Structure of PDB 3dga Chain B Binding Site BS01

Receptor Information
>3dga Chain B (length=224) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCN
SLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNSKKLQNVVVMGRT
SWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLN
YYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQI
ISVSDVYTSNNTTLDFIIYKKTNN
Ligand information
Ligand IDRJ1
InChIInChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKeyIGFTZEOFHWPCDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)F
ACDLabs 10.04Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F
FormulaC9 H9 Cl F3 N5
NameN-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide;
2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
ChEMBLCHEMBL219484
DrugBankDB08478
ZINCZINC000000073041
PDB chain3dga Chain B Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dga Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D54 M55 F58 I164
Binding residue
(residue number reindexed from 1)		D53 M54 F57 I157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54
Catalytic site (residue number reindexed from 1) L45 D53
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:3dga, PDBe:3dga, PDBj:3dga
PDBsum3dga
PubMed19146480
UniProtP13922|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase

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