Structure of PDB 2fqi Chain A Binding Site BS02

Receptor Information
>2fqi Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRAFQDSDMLEVRVL
GHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRV
FRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGK
NKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLL
TKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTN
TTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVG
GVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFG
GVTDAIGADHRR
Ligand information
Ligand IDILH
InChIInChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
InChIKeyULMUPVXFUDHRGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc(OC(F)(F)F)c3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F
ACDLabs 10.04O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3
FormulaC20 H10 F7 N O4
Name2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
ChEMBL
DrugBankDB07978
ZINCZINC000038450875
PDB chain2fqi Chain A Residue 600 [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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PDB2fqi Dual binding mode of a novel series of DHODH inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L42 Q47 A55 H56 A59 F62 L68 R136 L359 T360 P364
Binding residue
(residue number reindexed from 1)		L9 Q14 A22 H23 A26 F29 L35 R102 L325 T326 P330
Annotation score1
Binding affinityMOAD: ic50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G85 N111 F115 S181 N183 T184 K221 N250
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:2fqi, PDBe:2fqi, PDBj:2fqi
PDBsum2fqi
PubMed16480261
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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