Structure of PDB 6qu7 Chain A Binding Site BS02

Receptor Information
>6qu7 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]
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRAFQDSDMLEV
RVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPR
PRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN
LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSGKAELRRL
LTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVT
NTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGV
GGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGF
GGVTDAIGADHRR
Ligand information
Ligand IDJJE
InChIInChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
InChIKeyKNVJMHHAXCPZHF-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)OC(C)C(F)(F)F)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](C)C(F)(F)F)CO
CACTVS 3.385CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
CACTVS 3.385CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
FormulaC21 H18 Cl F5 N4 O4
Name~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide;
BAY 2402234
ChEMBLCHEMBL5077508
DrugBank
ZINC
PDB chain6qu7 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6qu7 The novel dihydroorotate dehydrogenase (DHODH) inhibitor BAY 2402234 triggers differentiation and is effective in the treatment of myeloid malignancies.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		M43 L46 Q47 P52 A55 H56 A59 L67 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M13 L16 Q17 P22 A25 H26 A29 L37 Y323 T327 P331
Annotation score1
Binding affinityBindingDB: IC50=4.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) N114 F118 S184 N186 T187 K222 N251
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qu7, PDBe:6qu7, PDBj:6qu7
PDBsum6qu7
PubMed30940908
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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