Structure of PDB 4orm Chain A Binding Site BS01

Receptor Information
>4orm Chain A (length=375) 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
QIKRELNHLLYQRGYYNLKEAIGRK
Ligand information
Ligand ID2V6
InChIInChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
InChIKeyJEEOGRYTTNEULC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)(F)F)F
ACDLabs 12.01FC(F)(F)c1c(F)cc(cc1F)Nc2cc(nc3nc(nn23)C(F)(F)F)C
CACTVS 3.385Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
FormulaC14 H7 F8 N5
NameN-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL3289672
DrugBank
ZINCZINC000098208311
PDB chain4orm Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4orm Fluorine Modulates Species Selectivity in the Triazolopyrimidine Class of Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L172 G181 C184 H185 F188 F227 L240 I263 R265 V532
Binding residue
(residue number reindexed from 1)		L12 G21 C24 H25 F28 F67 L80 I103 R105 V342
Annotation score1
Binding affinityMOAD: ic50=0.0018uM
BindingDB: IC50=22nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4orm, PDBe:4orm, PDBj:4orm
PDBsum4orm
PubMed24801997
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

[Back to BioLiP]