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Structure paper

TitleCatechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 68, Page 253-260, Year 2012
Publish dateJul 9, 2010 (structure data deposition date)
AuthorsEllermann, M. / Lerner, C. / Burgy, G. / Ehler, A. / Bissantz, C. / Jakob-Roetne, R. / Paulini, R. / Allemann, O. / Tissot, H. / Grunstein, D. ...Ellermann, M. / Lerner, C. / Burgy, G. / Ehler, A. / Bissantz, C. / Jakob-Roetne, R. / Paulini, R. / Allemann, O. / Tissot, H. / Grunstein, D. / Stihle, M. / Diederich, F. / Rudolph, M.G.
External linksActa Crystallogr. ,Sect. D / PubMed:22349227
MethodsX-ray diffraction
Resolution1.13 - 1.85 Å
Structure data

PDB-3nwb:
Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-3nwe:
Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-3r6t:
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-3s68:
Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3u81:
Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-659:
N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

ChemComp-NHE:
2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / pH buffer*YM

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-662:
5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide

ChemComp-LU1:
4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide

ChemComp-DTD:
DITHIANE DIOL

ChemComp-TCW:
Tolcapone / medication, inhibitor*YM

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE

ChemComp-K:
Unknown entry

Source
  • rattus norvegicus (Norway rat)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / METHYLTRANSFERASE / NEUROTRANSMITTER DEGRADATION / ALTERNATIVE INITIATION / CATECHOLAMINE METABOLISM / CELL MEMBRANE / MAGNESIUM / MEMBRANE / METAL-BINDING / PHOSPHOPROTEIN / S-ADENOSYL-L-METHIONINE / SIGNAL-ANCHOR / TRANSMEMBRANE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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