Structure of PDB 6et4 Chain A Binding Site BS03

Receptor Information
>6et4 Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDML
EVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGN
PRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLG
VNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAE
LRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDG
LIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVP
IIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLK
EQGFGGVTDAIGADHRR
Ligand information
Ligand IDSDV
InChIInChI=1S/C21H17FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h1-4,6-8,10,12,16H,5,9,11H2,(H,24,27)/t16-/m1/s1
InChIKeyKVYFUACEMBMTLM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5ccccc5F
CACTVS 3.385Fc1ccccc1n2ncc3[CH](CCCc23)NC(=O)c4onc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(on2)C(=O)NC3CCCc4c3cnn4c5ccccc5F
CACTVS 3.385Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45
FormulaC21 H17 F N4 O2
NameN-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6et4 Chain A Residue 503 [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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PDB6et4 A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M43 P52 A55 H56 A59 F62 L68 V134 T360 P364
Binding residue
(residue number reindexed from 1)		M14 P23 A26 H27 A30 F33 L39 V105 T331 P335
Annotation score1
Binding affinityMOAD: ic50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G90 N116 F120 S186 N188 T189 K226 N255
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:6et4, PDBe:6et4, PDBj:6et4
PDBsum6et4
PubMed29549331
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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