Brand  (β version)

PDB ID: 6GY1

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Ligands
Code Name Style Show Link
DMS Dimethyl sulfoxide PoSSuM
FGQ 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol PoSSuM
MG Magnesium ion PoSSuM
SAH S-adenosyl-L-homocysteine PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 6GY1   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : rat COMT in complex with inhibitor
Release Data : 2018-10-10
Compound :
mol_id molecule chains
1 Catechol O-methyltransferase A
ec: 2.1.1.6
Source :
mol_id organism_scientific organism_common expression_system
1 Rattus norvegicus  (taxid:10116) Rat Escherichia coli  (taxid:562)
gene: Comt
Authors : Schulze, M.-S.
Keywords : Magnesium Ion Binding, O-Methyltransferase Activity, Neurotransmitter Catabolic Process, TRANSFERASE
Exp. method : X-RAY DIFFRACTION ( 2.1000 Å )
Citation :

Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase.

Buchler, I.,Akuma, D.,Au, V.  et al.
(2018)  J. Med. Chem.  61 : 9647 - 9665

PubMed: 30272964
DOI: 10.1021/acs.jmedchem.8b01126

Reaction

Chain : A
UniProt : P22734 (COMT_RAT)
Reaction: EC: Evidence:
Physiological Direction:
a catechol + S-adenosyl-L-methionine = a guaiacol + S- adenosyl-L-homocysteine + H(+) 2.1.1.6 UniProtKB:P21964
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2-hydroxyestrone + S-adenosyl-L-methionine = 2-hydroxy-3- methoxy-estrone + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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4-hydroxyestrone + S-adenosyl-L-methionine = 4-methoxyestrone + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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2-hydroxyestrone + S-adenosyl-L-methionine = 2-methoxyestrone + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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4-hydroxy-17beta-estradiol + S-adenosyl-L-methionine = 4- methoxy-17beta-estradiol + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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2-hydroxy-17beta-estradiol + S-adenosyl-L-methionine = 2- hydroxy-3-methoxy-17beta-estradiol + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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2-hydroxy-17beta-estradiol + S-adenosyl-L-methionine = 2- methoxy-17beta-estradiol + S-adenosyl-L-homocysteine + H(+) - UniProtKB:P21964
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Cofactor: Evidence: Note:
Mg(2+) - Binds 1 Mg(2+) ion per subunit.