Structure of PDB 5h73 Chain A Binding Site BS01

Receptor Information
>5h73 Chain A (length=363) 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
FGGVTDAIGADHR
Ligand information
Ligand ID7L7
InChIInChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-
InChIKeyHTTRHNVVYSAQQD-WQLSENKSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
OpenEye OEToolkits 2.0.6COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N
FormulaC13 H9 F N2 O3 S
Namemethyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
ChEMBLCHEMBL4290037
DrugBank
ZINC
PDB chain5h73 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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PDB5h73 Crystal structure of human DHODH with 18F at 1.58 Angstroms resolution
Resolution1.58 Å
Binding residue
(original residue number in PDB)		Y38 L46 L58 F62 L67 L68 P364
Binding residue
(residue number reindexed from 1)		Y6 L14 L26 F30 L35 L36 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5h73, PDBe:5h73, PDBj:5h73
PDBsum5h73
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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