Structure of PDB 6cjf Chain B Binding Site BS04

Receptor Information
>6cjf Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLSDMLEVRVLGHKFRNPV
GIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQA
VINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAA
EDYAEGVRVLGPLADYLVVNVSSLQGKAELRRLLTKVLQERDGLRRVHRP
AVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSE
TGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGA
SLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRRLEA
Ligand information
Ligand IDZWI
InChIInChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
InChIKeyWKALLSVICJPZTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
ACDLabs 12.01[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C
OpenEye OEToolkits 1.7.6CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
FormulaC15 H33 N O3 S
Name3-[decyl(dimethyl)ammonio]propane-1-sulfonate
ChEMBLCHEMBL1213508
DrugBank
ZINC
PDB chain6cjf Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cjf Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		L84 R241
Binding residue
(residue number reindexed from 1)		L42 R191
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N145 F149 S215 K255 N284
Catalytic site (residue number reindexed from 1) N103 F107 S173 K205 N234
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004151 dihydroorotase activity
GO:0004152 dihydroorotate dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0106430 dihydroorotate dehydrogenase (quinone) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006225 UDP biosynthetic process
GO:0009220 pyrimidine ribonucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6cjf, PDBe:6cjf, PDBj:6cjf
PDBsum6cjf
PubMed29727569
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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