Structure of PDB 3i68 Chain A Binding Site BS01

Receptor Information
>3i68 Chain A (length=378) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYA
CTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGN
AKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIV
GVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAG
KLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQ
KKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKF
ICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKS
AVQIKRELNHLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDJ4Z
InChIInChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
InChIKeyOXYDLVAOXASTMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3
ACDLabs 11.02n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C
FormulaC20 H15 N5
NameN-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL475814
DrugBankDB08006
ZINCZINC000040917822
PDB chain3i68 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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PDB3i68 Structural plasticity of malaria dihydroorotate dehydrogenase allows selective binding of diverse chemical scaffolds.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L172 G181 C184 H185 F188 L197 F227 C233 I237 R265 L531 V532
Binding residue
(residue number reindexed from 1)		L14 G23 C26 H27 F30 L39 F69 C75 I79 R107 L343 V344
Annotation score1
Binding affinityMOAD: ic50=0.056uM
BindingDB: IC50=56nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G90 N116 F120 S187 N189 T190 K241 N270
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:3i68, PDBe:3i68, PDBj:3i68
PDBsum3i68
PubMed19640844
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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