Structure of PDB 1tv5 Chain A Binding Site BS01

Receptor Information
>1tv5 Chain A (length=371) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIY
ACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTG
NAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHI
VGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEA
GKLKNIILSVKEEIDNLEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADV
LLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNY
TNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRE
LNHLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDA26
InChIInChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
InChIKeyUTNUDOFZCWSZMS-YFHOEESVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
CACTVS 3.370CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.370CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F
ACDLabs 12.01O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C
OpenEye OEToolkits 1.7.6CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O
FormulaC12 H9 F3 N2 O2
Name(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;
ANTIPROLIFERATIVE AGENT A771726
ChEMBLCHEMBL973
DrugBankDB08880
ZINCZINC000013512456
PDB chain1tv5 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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PDB1tv5 Structure of Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F171 L172 G181 H185 F188 R265 Y528 V532 G535 M536
Binding residue
(residue number reindexed from 1)		F14 L15 G24 H28 F31 R108 Y333 V337 G340 M341
Annotation score1
Binding affinityMOAD: Ki~1000nM
BindingDB: IC50=190546nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G91 N117 F121 S188 N190 T191 K234 N263
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:1tv5, PDBe:1tv5, PDBj:1tv5
PDBsum1tv5
PubMed16510978
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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