Structure of PDB 3i6r Chain A Binding Site BS01

Receptor Information
>3i6r Chain A (length=376) 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
SIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKL
KNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKK
EIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFIC
EMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAV
QIKRELNHLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDJ5Z
InChIInChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
InChIKeyLRHHXKBKRNNFRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.352Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
ACDLabs 11.02FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C
FormulaC13 H10 F3 N5
Name5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL492529
DrugBankDB08008
ZINCZINC000040423124
PDB chain3i6r 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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PDB3i6r Structural plasticity of malaria dihydroorotate dehydrogenase allows selective binding of diverse chemical scaffolds.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G181 C184 H185 F188 F227 R265 L531 V532
Binding residue
(residue number reindexed from 1)		G21 C24 H25 F28 F67 R105 L341 V342
Annotation score1
Binding affinityMOAD: ic50=0.28uM
BindingDB: IC50=280nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G88 N114 F118 S185 N187 T188 K239 N268
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:3i6r, PDBe:3i6r, PDBj:3i6r
PDBsum3i6r
PubMed19640844
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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