Structure of PDB 8dhf Chain A Binding Site BS02

Receptor Information
>8dhf Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPQDSDMLEVRVL
GHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRV
FRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGK
NKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTGKAELRRLLTKVLQER
DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPA
GLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQD
ALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIG
ADHRR
Ligand information
Ligand IDT6L
InChIInChI=1S/C20H17ClF5N5O4/c1-3-30-14(8-32)29-31(19(30)34)16-13(23)7-10(18(28-16)35-9(2)20(24,25)26)17(33)27-15-11(21)5-4-6-12(15)22/h4-7,9,32H,3,8H2,1-2H3,(H,27,33)/t9-/m0/s1
InChIKeyOTVJNMGRFHZVRL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO
ACDLabs 12.01Fc1cccc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO
CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
FormulaC20 H17 Cl F5 N5 O4
Name(6M)-N-(2-chloro-6-fluorophenyl)-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
ChEMBLCHEMBL5180161
DrugBank
ZINC
PDB chain8dhf 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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PDB8dhf N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		M43 L46 Q47 P52 A55 H56 L58 A59 L67 R136 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M13 L16 Q17 P22 A25 H26 L28 A29 L37 R102 Y315 T319 P323
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dhf, PDBe:8dhf, PDBj:8dhf
PDBsum8dhf
PubMed35925768
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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