Structure of PDB 5hqe Chain A Binding Site BS01

Receptor Information
>5hqe Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEV
RVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPR
PRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN
LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELR
RLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLI
VTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPII
GVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQ
GFGGVTDAIGADHRR
Ligand information
Ligand ID64B
InChIInChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-
InChIKeyXAORSEKHZCMSPW-LCYFTJDESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC
ACDLabs 12.01C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N
CACTVS 3.385COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F
FormulaC14 H11 F N2 O4 S
Namemethyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
ChEMBLCHEMBL4283316
DrugBank
ZINCZINC000584905328
PDB chain5hqe 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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PDB5hqe Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18T at 1.62 A resolution
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Y38 L46 L58 A59 F62 L67 L68 L359 P364
Binding residue
(residue number reindexed from 1)		Y7 L15 L27 A28 F31 L36 L37 L328 P333
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) G88 N114 F118 S184 N186 T187 K224 N253
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:5hqe, PDBe:5hqe, PDBj:5hqe
PDBsum5hqe
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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