Structure of PDB 6lp8 Chain A Binding Site BS02

Receptor Information
>6lp8 Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLE
VRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNP
RPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGV
NLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAEL
RRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGL
IVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPI
IGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKE
QGFGGVTDAIGADHR
Ligand information
Ligand IDB6O
InChIInChI=1S/C24H16F2N4O2/c1-29(2)14-7-5-6-13(10-14)20-18(25)11-15(12-19(20)26)30-22-21(27-28-30)23(31)16-8-3-4-9-17(16)24(22)32/h3-12H,1-2H3
InChIKeyDIQAKQHNMJSKDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)c1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F
CACTVS 3.385CN(C)c1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
FormulaC24 H16 F2 N4 O2
Name3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione
ChEMBLCHEMBL4647465
DrugBank
ZINC
PDB chain6lp8 Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lp8 Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y38 M43 L46 P52 A55 H56 A59 F62 L67 V134 R136 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		Y8 M13 L16 P22 A25 H26 A29 F32 L37 V104 R106 Y326 L329 T330 P334
Annotation score1
Binding affinityMOAD: ic50=0.5nM
BindingDB: IC50=0.500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) N115 F119 S185 N187 T188 K225 N254
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
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Cellular Component
External links
PDB RCSB:6lp8, PDBe:6lp8, PDBj:6lp8
PDBsum6lp8
PubMed32496056
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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