Brand  (β version)

PDB ID: 4P58

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Ligands
Code Name Style Show Link
2F6 1',3'-dimethyl-1h,1'H-3,4'-bipyrazole PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 4P58   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE INHIBITOR
Title : Crystal structure of mouse comt bound to an inhibitor
Release Data : 2014-06-25
Compound :
mol_id molecule chains
1 Catechol O-methyltransferase A
ec: 2.1.1.6
fragment: UNP residues 47-258
Source :
mol_id organism_scientific organism_common expression_system
1 Mus musculus  (taxid:10090) Mouse Escherichia coli  (taxid:562)
gene: Comt, Comt1
Authors : Lanier, M.
Keywords : SAM binding site, TRANSFERASE-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.0600 Å )
Citation :

A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).

Lanier, M.,Ambrus, G.,Cole, D.C.  et al.
(2014)  J.Med.Chem.  57 : 5459 - 5463

PubMed: 24847974
DOI: 10.1021/jm500475k

Reaction

Chain : A
UniProt : O88587 (COMT_MOUSE)
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
left-to-right
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+) ECO:0000250 | UniProtKB:P22734
Binds 1 Mg(2+) ion per subunit.