Structure of PDB 6lp7 Chain A Binding Site BS02

Receptor Information
>6lp7 Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVR
VLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRP
RVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNL
GKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRR
LLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIV
TNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIG
VGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQG
FGGVTDAIGADHR
Ligand information
Ligand IDB6R
InChIInChI=1S/C23H13F2N3O3/c1-31-14-6-4-5-12(9-14)19-17(24)10-13(11-18(19)25)28-21-20(26-27-28)22(29)15-7-2-3-8-16(15)23(21)30/h2-11H,1H3
InChIKeyMBRGIUONQXHXCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F
FormulaC23 H13 F2 N3 O3
Name3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
ChEMBLCHEMBL4648164
DrugBank
ZINC
PDB chain6lp7 Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lp7 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.
Resolution1.802 Å
Binding residue
(original residue number in PDB)		M43 L46 P52 A55 H56 A59 L68 V134 R136 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M11 L14 P20 A23 H24 A27 L36 V102 R104 Y324 T328 P332
Annotation score1
Binding affinityMOAD: ic50=9nM
BindingDB: IC50=9.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) N113 F117 S183 N185 T186 K223 N252
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:6lp7, PDBe:6lp7, PDBj:6lp7
PDBsum6lp7
PubMed32496056
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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