Structure of PDB 3sfk Chain A Binding Site BS01

Receptor Information
>3sfk Chain A (length=368) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACT
NIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAK
PRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGV
SIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNQEAGKLKNIILSV
KEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLL
ETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTN
KQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELN
HLLYQRGYYNLKEAIGRK
Ligand information
Ligand IDD67
InChIInChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3
InChIKeyCUCVTDOXQYMYKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
OpenEye OEToolkits 1.7.2Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F
FormulaC15 H12 F5 N5
Name2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL1738786
DrugBank
ZINCZINC000066165954
PDB chain3sfk Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sfk Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L172 G181 C184 H185 F188 F227 I263 R265 I272 L531 V532 M536
Binding residue
(residue number reindexed from 1)		L12 G21 C24 H25 F28 F67 I103 R105 I112 L334 V335 M339
Annotation score1
Binding affinityBindingDB: IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 K429 N458
Catalytic site (residue number reindexed from 1) G88 N114 F118 S185 N187 K232 N261
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sfk, PDBe:3sfk, PDBj:3sfk
PDBsum3sfk
PubMed21696174
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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