Structure of PDB 4ylw Chain A Binding Site BS01

Receptor Information
>4ylw 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 ID52Y
InChIInChI=1S/C20H15FN2O4S/c1-26-14-6-3-12(4-7-14)13-5-8-17(16(21)9-13)23-18(24)11-28-19(23)15(10-22)20(25)27-2/h3-9H,11H2,1-2H3/b19-15-
InChIKeyVIKSKZVEJICSLD-CYVLTUHYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O)OC
ACDLabs 12.01COc3ccc(c1ccc(c(c1)F)N2/C(SCC2=O)=C(/C(=O)OC)C#N)cc3
CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2ccc(c(c2)F)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccc(OC)cc3
FormulaC20 H15 F N2 O4 S
Namemethyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
ChEMBL
DrugBank
ZINCZINC000584905167
PDB chain4ylw Chain A Residue 401 [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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PDB4ylw Crystal structure of human dihydroorotate dehydrogenase (DHODH) with No.33 compound
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y38 L46 L58 A59 F62 L67 L68 F98 L359 P364
Binding residue
(residue number reindexed from 1)		Y6 L14 L26 A27 F30 L35 L36 F66 L327 P332
Annotation score1
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ylw, PDBe:4ylw, PDBj:4ylw
PDBsum4ylw
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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