Structure of PDB 8dhh Chain A Binding Site BS02

Receptor Information
>8dhh Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDM
LEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEG
NPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPL
GVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPGKAELRRLLTKV
LQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTV
SRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVS
SGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVT
DAIGADHR
Ligand information
Ligand IDTMK
InChIInChI=1S/C21H21ClF4N6O5/c1-5-31-13(8-33)30-32(20(31)35)16-12(23)6-11(18(29-16)37-10(3)21(24,25)26)17(34)28-15-9(2)7-27-19(36-4)14(15)22/h6-7,10,33H,5,8H2,1-4H3,(H,27,28,34)/t10-/m0/s1
InChIKeyFJYNLQXYLQBCRQ-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(cnc(c3Cl)OC)C)F)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(cnc(c3Cl)OC)C)F)CO
CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO
ACDLabs 12.01Cc1cnc(OC)c(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO
FormulaC21 H21 Cl F4 N6 O5
Name(6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
ChEMBLCHEMBL5193821
DrugBank
ZINC
PDB chain8dhh 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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PDB8dhh N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		Y38 M43 L46 Q47 P52 A55 H56 L58 A59 F62 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		Y10 M15 L18 Q19 P24 A27 H28 L30 A31 F34 Y319 L322 T323 P327
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
View graph for
Cellular Component
External links
PDB RCSB:8dhh, PDBe:8dhh, PDBj:8dhh
PDBsum8dhh
PubMed35925768
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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