3LNK
 
 | | Structure of BACE bound to SCH743813 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Orth, P, Cumming, J. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5D
 | | Structure of BACE Bound to SCH723873 | | Descriptor: | 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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2G7P
 | | Structure of the Light Chain of Botulinum Neurotoxin Serotype A Bound to Small Molecule Inhibitors | | Descriptor: | Botulinum neurotoxin type A, ZINC ION | | Authors: | Fu, Z, Baldwin, M.R, Boldt, G.E, Janda, K.D, Barbieri, J.T, Kim, J.-J.P. | | Deposit date: | 2006-02-28 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Light chain of botulinum neurotoxin serotype A: structural resolution of a catalytic intermediate.
Biochemistry, 45, 2006
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2G7Q
 | | Structure of the Light Chain of Botulinum Neurotoxin Serotype A Bound to Small Molecule Inhibitors | | Descriptor: | Botulinum neurotoxin type A, N-HYDROXY-L-ARGININAMIDE, ZINC ION | | Authors: | Fu, Z, Baldwin, M.R, Boldt, G.E, Janda, K.D, Barbieri, J.T, Kim, J.-J.P. | | Deposit date: | 2006-02-28 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Light chain of botulinum neurotoxin serotype A: structural resolution of a catalytic intermediate.
Biochemistry, 45, 2006
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2G7N
 | | Structure of the Light Chain of Botulinum Neurotoxin Serotype A Bound to small Molecule Inhibitors | | Descriptor: | Botulinum neurotoxin type A, SILVER ION, ZINC ION | | Authors: | Fu, Z, Baldwin, M.R, Boldt, G.E, Janda, K.D, Barbieri, J.T, Kim, J.-J.P. | | Deposit date: | 2006-02-28 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the Light Chain of Botulinum Neurotoxin Serotype A bound to Small Molecule Inhibitors
To be Published
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7KMY
 | | Structure of Mtb Lpd bound to 010705 | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Lima, C.D. | | Deposit date: | 2020-11-03 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions.
Acs Infect Dis., 7, 2021
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4FS4
 | | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Stamford, A. | | Deposit date: | 2012-06-26 | | Release date: | 2012-10-10 | | Last modified: | 2014-07-23 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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