Structure of PDB 8vhl Chain A Binding Site BS02

Receptor Information
>8vhl 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]
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRFQDSDMLEVR
VLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRP
RVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNL
GKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPQGKAELRRLLTKVLQE
RDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRP
AGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQ
DALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAI
GADHR
Ligand information
Ligand IDA1AA2
InChIInChI=1S/C21H21ClF5N3O4/c1-3-30(7-8-31)20(33)28-16-10-17(34-11(2)21(25,26)27)12(9-15(16)24)19(32)29-18-13(22)5-4-6-14(18)23/h4-6,9-11,31H,3,7-8H2,1-2H3,(H,28,33)(H,29,32)/t11-/m0/s1
InChIKeyLBIUCQQLEKERKJ-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)OC(C)C(F)(F)F
OpenEye OEToolkits 2.0.7CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F)(F)F
CACTVS 3.385CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl
ACDLabs 12.01Clc1cccc(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1OC(C)C(F)(F)F
CACTVS 3.385CCN(CCO)C(=O)Nc1cc(O[CH](C)C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl
FormulaC21 H21 Cl F5 N3 O4
NameN-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
ChEMBL
DrugBank
ZINC
PDB chain8vhl 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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PDB8vhl Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		M43 L46 Q47 P52 A55 L58 A59 L67 L68 F98 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		M13 L16 Q17 P22 A25 L28 A29 L37 L38 F66 Y316 L319 T320 P324
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:8vhl, PDBe:8vhl, PDBj:8vhl
PDBsum8vhl
PubMed38505861
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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