Brand  (β version)

PDB ID: 1JR4

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Ligands
Code Name Style Show Link
CL4 N-{3-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-allyl}-2,3-dihydroxy-5-nitro-benzamide PoSSuM
MG Magnesium ion PoSSuM
Non-standard Residues
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Structure summary

Code : 1JR4   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX
Release Data : 2002-08-10
Compound :
mol_id molecule chains synonym
1 CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM A S-COMT
ec: 2.1.1.6
Source :
mol_id organism_scientific organism_common expression_system
1 Rattus norvegicus  (taxid:10116) Norway rat Escherichia coli  (taxid:562)
Authors : Ruf, A., Stihle, M.
Keywords : TRANSFERASE, METHYLTRANSFERASE, NEUROTRANSMITTER DEGRADATION, Bisubstrate Inhibitor
Exp. method : X-RAY DIFFRACTION ( 2.63 Å )
Citation :

X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity.

Lerner, C.,Ruf, A.,Gramlich, V.  et al.
(2001)  Angew.Chem.Int.Ed.Engl.  40 : 4040 - 4042

PubMed: 12404486
DOI: 10.1002/1521-3773(20011105)40:21<4040::AID-ANIE4040>3.0.CO;2-C

Structure-Based Design, Synthesis, and in vitro Evaluation of Bisubstrate Inhibitors for Catechol O-Methyltransferase (COMT)

Masjost, B.,Ballmer, P.,Borroni, E.  et al.
(2000)  CHEMISTRY  6 : 971 - 982

DOI: 10.1002/(SICI)1521-3765(20000317)6:6<971::AID-CHEM971>3.0.CO;2-0

Reaction

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