Structure of PDB 7kyk Chain C Binding Site BS01

Receptor Information
>7kyk Chain C (length=369) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNI
KHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPR
IFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSI
GKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKN
IILSVKEEIDNLEKNNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLL
ETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTN
KQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELN
HLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDXAJ
InChIInChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKeyZZBNHKLWSWWKKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
CACTVS 3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
ACDLabs 12.01c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
FormulaC17 H15 F3 N2 O3
Nameethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
ChEMBLCHEMBL4877462
DrugBank
ZINC
PDB chain7kyk Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kyk Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y168 L172 G181 C184 H185 L187 F188 R265 V532
Binding residue
(residue number reindexed from 1)		Y6 L10 G19 C22 H23 L25 F26 R103 V335
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G86 N112 F116 S183 N185 T186 K232 N261
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
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Cellular Component
External links
PDB RCSB:7kyk, PDBe:7kyk, PDBj:7kyk
PDBsum7kyk
PubMed33876936
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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