Structure of PDB 4cq9 Chain B Binding Site BS02

Receptor Information
>4cq9 Chain B (length=367) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHL
DFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFR
DVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKN
KDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIIL
SVKEEIDNLEKNNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETN
IDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQI
PIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLL
YQRGYYNLKEAIGRKHS
Ligand information
Ligand IDXBL
InChIInChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
InChIKeyNMJYSGXBNVGFPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
CACTVS 3.385Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25
OpenEye OEToolkits 1.7.6Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4
FormulaC19 H17 N5
Name6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
ChEMBL
DrugBank
ZINCZINC000013532900
PDB chain4cq9 Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cq9 In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		L176 G181 C184 H185 F188 L189 F227 R265 Y528 V532 M536
Binding residue
(residue number reindexed from 1)		L11 G16 C19 H20 F23 L24 F62 R100 Y328 V332 M336
Annotation score1
Binding affinityBindingDB: IC50=3.5e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G83 N109 F113 S180 N182 T183 K229 N258
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:4cq9, PDBe:4cq9, PDBj:4cq9
PDBsum4cq9
PubMed24782313
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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