Structure of PDB 6e0b Chain A Binding Site BS01

Receptor Information
>6e0b 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]
NPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTN
IKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKP
RIFRDVESRSIINSFGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVS
IGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLK
NIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKE
IADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICE
MYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQ
IKRELNHLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDJZ8
InChIInChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10H,1H3,(H,17,18,19,20)/p+2
InChIKeyGNJXIZOPHGMAQW-UHFFFAOYSA-P
SMILES
SoftwareSMILES
ACDLabs 11.02n1c(cc([n+]2c1[nH+]cn2)Nc4cc3ccccc3cc4)C
OpenEye OEToolkits 1.7.0Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccccc4c3
CACTVS 3.352Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1
FormulaC16 H15 N5
Name5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium
ChEMBL
DrugBank
ZINC
PDB chain6e0b 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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PDB6e0b Identification and Mechanistic Understanding of Dihydroorotate Dehydrogenase Point Mutations in Plasmodium falciparum that Confer in Vitro Resistance to the Clinical Candidate DSM265.
Resolution2.099 Å
Binding residue
(original residue number in PDB)		L172 G181 C184 H185 F188 F227 R265 L531 V532 M536
Binding residue
(residue number reindexed from 1)		L11 G20 C23 H24 F27 F66 R104 L340 V341 M345
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) N113 F117 S184 N186 T187 K238 N267
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:6e0b, PDBe:6e0b, PDBj:6e0b
PDBsum6e0b
PubMed30375858
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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