Structure of PDB 4cqa Chain B Binding Site BS02

Receptor Information
>4cqa Chain B (length=368) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKH
LDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIF
RDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGK
NKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNII
LSVKEEIDNLEKNNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLET
NIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQ
IPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHL
LYQRGYYNLKEAIGRKHS
Ligand information
Ligand IDID6
InChIInChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
InChIKeyPTQJXFLYSQXYEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
OpenEye OEToolkits 1.7.6CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
CACTVS 3.385CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
FormulaC20 H20 Cl N O2
Name2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
ChEMBL
DrugBank
ZINCZINC000000054455
PDB chain4cqa Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cqa In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		G181 C184 H185 F188 F227 R265 V532
Binding residue
(residue number reindexed from 1)		G17 C20 H21 F24 F63 R101 V333
Annotation score1
Binding affinityBindingDB: IC50=1.35e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G84 N110 F114 S181 N183 T184 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:4cqa, PDBe:4cqa, PDBj:4cqa
PDBsum4cqa
PubMed24782313
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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