Structure of PDB 6cjg Chain A Binding Site BS02

Receptor Information
>6cjg Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRFQDSDMLEVRVLG
HKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVF
RLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKN
KTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNLQGKAELRRLLTKVLQER
DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPA
GLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQD
ALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIG
ADHR
Ligand information
Ligand IDF51
InChIInChI=1S/C22H16N2O2/c1-14-20(22(25)26)18-11-12-23-13-19(18)24-21(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)
InChIKeyQTJZVPVLAFKPGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2cc1nc(c(C)c(c1cc2)C(O)=O)c3ccc(cc3)c4ccccc4
CACTVS 3.385Cc1c(nc2cnccc2c1C(O)=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1c(c2ccncc2nc1c3ccc(cc3)c4ccccc4)C(=O)O
FormulaC22 H16 N2 O2
Name2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
ChEMBLCHEMBL4227722
DrugBank
ZINC
PDB chain6cjg Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cjg Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
Resolution2.851 Å
Binding residue
(original residue number in PDB)		M43 P52 H56 A59 R136 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M10 P19 H23 A26 R101 Y315 T319 P323
Annotation score1
Binding affinityBindingDB: IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) N145 F149 S215 N217 K255 N284
Catalytic site (residue number reindexed from 1) N110 F114 S180 N182 K214 N243
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:6cjg, PDBe:6cjg, PDBj:6cjg
PDBsum6cjg
PubMed29727569
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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