Structure of PDB 8vhm Chain A Binding Site BS02

Receptor Information
>8vhm 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 IDA1AA1
InChIInChI=1S/C15H21NO2/c1-11(17)16-14-9-7-13(8-10-14)15(18)12-5-3-2-4-6-12/h7-10,12,15,18H,2-6H2,1H3,(H,16,17)/t15-/m1/s1
InChIKeyJGDCZRXYVXBBMP-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2
ACDLabs 12.01OC(c1ccc(NC(C)=O)cc1)C1CCCCC1
CACTVS 3.385CC(=O)Nc1ccc(cc1)[CH](O)C2CCCCC2
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)[C@@H](C2CCCCC2)O
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)C(C2CCCCC2)O
FormulaC15 H21 N O2
NameN-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain8vhm 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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PDB8vhm Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		M43 L46 H56 A59 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M11 L14 H24 A27 Y324 T328 P332
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: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:8vhm, PDBe:8vhm, PDBj:8vhm
PDBsum8vhm
PubMed38505861
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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