Structure of PDB 9bko Chain A Binding Site BS02

Receptor Information
>9bko Chain A (length=366) 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
QGFGGVTDAIGADHRR
Ligand information
Ligand IDA1AQL
InChIInChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-15-16(9-18(20)25)22(34)31(19-8-6-5-7-13(19)2)11-17(15)14(3)24(26,27)28/h5-11,14,33H,4,12H2,1-3H3/t14-/m1/s1
InChIKeyFWMYUWRDJQZRCZ-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c4ccccc4C)CO
ACDLabs 12.01FC(F)(F)C(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO
CACTVS 3.385CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F
FormulaC24 H22 F4 N4 O3
Name(2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain9bko Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9bko Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		M43 L46 Q47 P52 A55 H56 L58 A59 F62 L67 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		M13 L16 Q17 P22 A25 H26 L28 A29 F32 L37 Y326 L329 T330 P334
Annotation score1
Gene Ontology
Molecular Function
GO:0004151 dihydroorotase activity
GO:0004152 dihydroorotate dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
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:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9bko, PDBe:9bko, PDBj:9bko
PDBsum9bko
PubMed38889244
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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