Structure of PDB 4cq8 Chain B Binding Site BS02

Receptor Information
>4cq8 Chain B (length=378) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADPFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSND
SIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRG
QTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLS
KHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDN
QEAGKLKNIILSVKEEIDNLEKNNFLWFNTTKKKPLVFVKLAPDLNQEQK
KEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFI
CEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSA
VQIKRELNHLLYQRGYYNLKEAIGRKHS
Ligand information
Ligand IDJBW
InChIInChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)
InChIKeyXRXYHTFKWSMTFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C
CACTVS 3.385Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
OpenEye OEToolkits 1.7.6Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N
FormulaC17 H14 N4 O S
Name5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
ChEMBLCHEMBL2012958
DrugBank
ZINCZINC000068247513
PDB chain4cq8 Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4cq8 In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y168 F171 L172 C175 C184 H185 F188 I263 R265 V532 M536
Binding residue
(residue number reindexed from 1)		Y14 F17 L18 C21 C30 H31 F34 I109 R111 V343 M347
Annotation score1
Binding affinityMOAD: ic50=0.08uM
BindingDB: IC50=8e+1nM
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G94 N120 F124 S191 N193 T194 K240 N269
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
View graph for
Cellular Component
External links
PDB RCSB:4cq8, PDBe:4cq8, PDBj:4cq8
PDBsum4cq8
PubMed24782313
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

[Back to BioLiP]