Structure of PDB 3dg8 Chain B Binding Site BS01

Receptor Information
>3dg8 Chain B (length=221) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
ISLDMKYFRAVTTYVNESKYEKLKYKRCKYLPNSKKLQNVVVMGRTNWES
IPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKC
FILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVS
DVYTSNNTTLDFIIYKKTNNK
Ligand information
Ligand IDRJ6
InChIInChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
InChIKeyVQKIGKHIRBCYNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/C(=N/[H])/Nc1cc(cc(c1)OC)OC
CACTVS 3.341COc1cc(NC(=N)NC(N)=N)cc(OC)c1
ACDLabs 10.04O(c1cc(cc(OC)c1)NC(=[N@H])NC(=[N@H])N)C
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=N[H])Nc1cc(cc(c1)OC)OC
FormulaC10 H15 N5 O2
NameN-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide;
{[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimidamide
ChEMBLCHEMBL1235693
DrugBankDB08479
ZINCZINC000015924296
PDB chain3dg8 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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PDB3dg8 Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		L46 D54 F58 N108 I112
Binding residue
(residue number reindexed from 1)		L46 D54 F58 N97 I101
Annotation score1
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
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Biological Process
External links
PDB RCSB:3dg8, PDBe:3dg8, PDBj:3dg8
PDBsum3dg8
PubMed19146480
UniProtP13922|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase

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