Structure of PDB 6lzl Chain A Binding Site BS02

Receptor Information
>6lzl 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]
TGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEV
RVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPR
PRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN
LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELR
RLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLI
VTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPII
GVGGVSSGQDALEKIRAGASLVQLYTATFWGPPVVGKVKRELEALLKEQG
FGGVTDAIGADHRR
Ligand information
Ligand IDAYR
InChIInChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
InChIKeyMXXWOMGUGJBKIW-YPCIICBESA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3
OpenEye OEToolkits 2.0.6c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
CACTVS 3.385O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3
ACDLabs 12.01C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
OpenEye OEToolkits 2.0.6c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2
FormulaC17 H19 N O3
Name(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
ChEMBLCHEMBL43185
DrugBankDB12582
ZINCZINC000001529772
PDB chain6lzl Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lzl Crystal structure of human dihydroorotate dehydrogenase (DHODH) with Piperine
Resolution1.98 Å
Binding residue
(original residue number in PDB)		M43 H56 A59 F98 V134 Y356 T360 P364
Binding residue
(residue number reindexed from 1)		M12 H25 A28 F67 V103 Y325 T328 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) 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
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Cellular Component
External links
PDB RCSB:6lzl, PDBe:6lzl, PDBj:6lzl
PDBsum6lzl
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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