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14
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0011397414
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note
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12b.
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15
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0011491065
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note
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i) of the inhibitors. Data are the means of three or more experiments each of them performed in duplicate.
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16
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0020483847
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Casanova, C.5
Riccio, P.L.6
Mondovì, B.7
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17
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0014216388
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Mondovì B., Rotilio G., Costa M.T., Finazzi Agrò A., Chiancone E., Hensen R.E., Beinert H. J. Biol. Chem. 242:1967;1160.
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Rotilio, G.2
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Finazzi Agrò, A.4
Chiancone, E.5
Hensen, R.E.6
Beinert, H.7
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21
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0011502029
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MAO-B (PDB Id. 1GOS)
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http://www.rcsb.org/pdb/: MAO-B (PDB Id. 1GOS).
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23
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0037127586
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and references cited therein
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Botta, B.; Zappia, G.; Tafi, A.; Botta, M.; Manetti, F.; Cernia, E.; Milana, G.; Palocci, C.; Soro, S.; Delle Monache, G. J. Mol. Catal. B-Enzym. 2002, 16, 241, and references cited therein.
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Zappia, G.2
Tafi, A.3
Botta, M.4
Manetti, F.5
Cernia, E.6
Milana, G.7
Palocci, C.8
Soro, S.9
Delle Monache, G.10
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24
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0036140732
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Binda, C.; Newton-Vinson, P.; Hubalek, F.; Edmondson, D. E.; Mattevi, A. Nat. Struct. Biol. 2002, 9, 22.
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Binda, C.1
Newton-Vinson, P.2
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Edmondson, D.E.4
Mattevi, A.5
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25
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0011399933
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22 The 6-MAO complexes found in the MCMM procedure were subjected to energy minimization until a derivative convergence of 0.01 kJ/Å-mol was reached. A set of 16 atoms of the inhibitor was selected in order to compare each new minimized output structure with all the previous minima. All the complexes, whose minimum-energy was more than 100.0 kJ/mol over those previously found, were rejected. Two further constraints were imposed in performing energy minimization of the complexes: (a) in addition to the inhibitor, the side chains of 12 residues inside the subset and located on the walls of the active site and isoalloxazine (see the text) were fully minimized to guarantee the complementarity between the surfaces of the two partners; (b) all the other atoms of the internal subset were fixed in 3-D space, even though their non-bonding interactions with all the relaxing atoms were calculated.
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28
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0011498494
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note
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In this binding mode, incidentally, an intramolecular H-bond between the pyrazole nitrogen and the OH group in position 2 of the disubstituted phenyl ring of 6 was not retained, which was detected in the lowest energy conformation in the gas phase (see the Graphical Abstract).
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