Structure of PDB 8yhr Chain A Binding Site BS03

Receptor Information
>8yhr Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLE
VRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNP
RPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGV
NLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVGKAELRRLLTKVLQERD
GLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAG
LQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDA
LEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGA
DHR
Ligand information
Ligand IDA1LYU
InChIInChI=1S/C25H18O4/c1-15-14-20(26)29-24-18(15)12-13-19-22(24)21(16-8-4-2-5-9-16)25(28-19)23(27)17-10-6-3-7-11-17/h2-14,23,27H,1H3/t23-/m0/s1
InChIKeyYVAAPHRLEUACEA-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c(c5ccccc5)c23
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc3c2c(c(o3)C(c4ccccc4)O)c5ccccc5
CACTVS 3.385CC1=CC(=O)Oc2c1ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccccc4)O)c5ccccc5
FormulaC25 H18 O4
Name4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one
ChEMBL
DrugBank
ZINC
PDB chain8yhr Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8yhr Structural and Functional Analyses of Inhibition of Human Dihydroorotate Dehydrogenase by Antiviral Furocoumavirin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M42 L45 P51 A54 H55 A58 T62 F97 R135 Y355 L358 T359 P363
Binding residue
(residue number reindexed from 1)		M13 L16 P22 A25 H26 A29 T33 F68 R106 Y314 L317 T318 P322
Annotation score1
Enzymatic activity
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: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:8yhr, PDBe:8yhr, PDBj:8yhr
PDBsum8yhr
PubMed38724483
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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