Structure of PDB 2fpy Chain A Binding Site BS02

Receptor Information
>2fpy Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVR
VLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRP
RVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNL
GKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRR
LLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIV
TNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIG
VGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQG
FGGVTDAIGADHRR
Ligand information
Ligand IDILF
InChIInChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyCGNHUSCKOHDSMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F
ACDLabs 10.04O=C(O)c3sccc3C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F
CACTVS 3.341OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3
FormulaC19 H10 F5 N O4 S
Name3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL202431
DrugBankDB07977
ZINCZINC000013681618
PDB chain2fpy Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2fpy Dual binding mode of a novel series of DHODH inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L42 M43 L46 Q47 A55 H56 A59 F62 L68 R136 L359 T360 P364
Binding residue
(residue number reindexed from 1)		L10 M11 L14 Q15 A23 H24 A27 F30 L36 R104 L327 T328 P332
Annotation score1
Binding affinityMOAD: ic50=2nM
BindingDB: IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G87 N113 F117 S183 N185 T186 K223 N252
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:2fpy, PDBe:2fpy, PDBj:2fpy
PDBsum2fpy
PubMed16480261
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

[Back to BioLiP]