Structure of PDB 3dga Chain A Binding Site BS01

Receptor Information
>3dga Chain A (length=219) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
NSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKEKKLQNVVVMGRTSWES
IPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKC
FIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVS
DVYTSNNTTLDFIIYKKTN
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 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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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)		C15 D54 M55 F58 I112 I164
Binding residue
(residue number reindexed from 1)		C15 D54 M55 F58 I101 I153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.52,IC50=29.9uM
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

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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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