Structure of PDB 4rx0 Chain A Binding Site BS01

Receptor Information
>4rx0 Chain A (length=367) 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
SIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPEAGKLKNIILSVKE
EIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLET
NIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQ
IPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHL
LYQRGYYNLKEAIGRKH
Ligand information
Ligand IDD65
InChIInChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChIKeyOIZSVTOIBNSVOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01FS(F)(F)(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F
FormulaC14 H12 F7 N5 S
Name2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine;
DSM265
ChEMBLCHEMBL1956285
DrugBankDB12397
ZINCZINC000073311109
PDB chain4rx0 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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PDB4rx0 A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L172 L176 G181 C184 H185 F188 L197 F227 I263 R265 M536
Binding residue
(residue number reindexed from 1)		L12 L16 G21 C24 H25 F28 L37 F67 I103 R105 M337
Annotation score1
Binding affinityBindingDB: IC50=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 K429 N458
Catalytic site (residue number reindexed from 1) G88 N114 F118 S185 K230 N259
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:4rx0, PDBe:4rx0, PDBj:4rx0
PDBsum4rx0
PubMed26180101
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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