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Structure of PDB 6i55 Chain A Binding Site BS02

Receptor Information
>6i55 Chain A (length=379) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYA
CTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGN
AKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIV
GVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAG
KLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQ
KKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKF
ICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKS
AVQIKRELNHLLYQRGYYNLKEAIGRKHS
Ligand information
Ligand IDDZB
InChIInChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)
InChIKeyUXPRYPMZGKJFSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CNC(=O)c2c(nsn2)O)c3ccccc3
FormulaC17 H15 N3 O2 S
NameN-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
ChEMBLCHEMBL4517934
DrugBank
ZINC
PDB chain6i55 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6i55 Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		F171 L172 C175 G181 C184 H185 F188 F227 R265 L531 V532 M536
Binding residue
(residue number reindexed from 1)		F13 L14 C17 G23 C26 H27 F30 F69 R107 L343 V344 M348
Annotation score1
Binding affinityMOAD: ic50=12uM
Enzymatic activity
Catalytic site (original residue number in PDB) N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) N116 F120 S187 N189 T190 K241 N270
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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External links

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