Brand  (β version)

PDB ID: 3A7D

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Ligands
Code Name Style Show Link
FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1h-1,2,3-triazol-1-yl]adenosine PoSSuM
MG Magnesium ion PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 3A7D   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor
Release Data : 2010-09-15
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
expression_system_vector_type: PLASMID
expression_system_plasmid: pGEX-2T
Authors : Tsuji, E.
Keywords : Methyltransferase, NEUROTRANSMITTER DEGRADATION, ALTERNATIVE INITIATION, CATECHOLAMINE METABOLISM, S-ADENOSYL-L-METHIONINE, Cell membrane, Magnesium, Membrane, Metal-binding, Phosphoprotein, Signal-anchor, Transferase, Transmembrane
Exp. method : X-RAY DIFFRACTION ( 2.40 Å )
Citation :

Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry

Muranaka, H.,Nakatsu, M.,Tsuji, E.  et al.
To be Published 

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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