2WLS
| Crystal structure of Mus musculus Acetylcholinesterase in complex with AMTS13 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pang, Y.P, Ekstrom, F, Polsinelli, G.A, Gao, Y, Rana, S, Hua, D.H, Andersson, B, Andersson, P.O, Peng, L, Singh, S.K, Mishra, R.K, Zhu, K.Y, Fallon, A.M, Ragsdale, D.W, Brimijoin, S. | Deposit date: | 2009-06-25 | Release date: | 2009-09-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective and Irreversible Inhibitors of Mosquito Acetylcholinesterases for Controlling Malaria and Other Mosquito-Borne Diseases. Plos One, 4, 2009
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4RRO
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | Deposit date: | 2014-11-06 | Release date: | 2014-12-03 | Last modified: | 2014-12-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RRS
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | Deposit date: | 2014-11-06 | Release date: | 2014-12-03 | Last modified: | 2014-12-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RRN
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | Deposit date: | 2014-11-06 | Release date: | 2014-12-03 | Last modified: | 2014-12-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4PP7
| Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E Kinase | Descriptor: | N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Wenglowsky, S, Ren, L, Grina, J, Hansen, J.D, Laird, E.R, Moreno, D, Dinkel, V, Gloor, S.L, Hastings, G, Rana, S, Rasor, K, Sturgis, H.L, Voegtli, W.C, Vigers, G.P.A, Willis, B, Mathieu, S, Rudolph, J. | Deposit date: | 2014-02-26 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 24, 2014
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8S97
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8S9D
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4E4X
| Crystal Structure of B-Raf Kinase Domain in Complex with a Dihydropyrido[2,3-d]pyrimidinone-based Inhibitor | Descriptor: | N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Sturgis, H.L. | Deposit date: | 2012-03-13 | Release date: | 2012-05-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-Raf(V600E) kinase. Bioorg.Med.Chem.Lett., 22, 2012
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8GMI
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8GLL
| R149E variant of Citrate Synthase (CitA) in Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Pathirage, R, Ronning, D, Petit, C. | Deposit date: | 2023-03-22 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding. Rsc Med Chem, 14, 2023
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8GMF
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8GLB
| Selenomethionine Derivatized Citrate Synthase (CitA) in Mycobacterium tuberculosis with Pyruvate | Descriptor: | 1,2-ETHANEDIOL, PYRUVIC ACID, citrate synthase | Authors: | Pathirage, R, Ronning, D, Favrot, L. | Deposit date: | 2023-03-21 | Release date: | 2023-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding. Rsc Med Chem, 14, 2023
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8GMK
| Pyruvate bound structure of Citrate Synthase (CitA) in Mycobacterium Tuberculosis | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PYRUVIC ACID, ... | Authors: | Pathirage, R, Ronning, D, Yamsek, M. | Deposit date: | 2023-03-26 | Release date: | 2023-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding. Rsc Med Chem, 14, 2023
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8GIW
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8GI7
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8GM9
| Structure of Citrate Synthase(CitA) in Mycobacterium Tuberculosis | Descriptor: | 1,2-ETHANEDIOL, ACRYLIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pathirage, R, Ronning, D, Favrot, L. | Deposit date: | 2023-03-24 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding. Rsc Med Chem, 14, 2023
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4PZX
| Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4PZW
| Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4R5N
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2014-08-21 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4JOO
| Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-18 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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4JPE
| Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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4JPC
| Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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4JP9
| Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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3TV6
| Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor | Descriptor: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Sturgis, H.L, Wu, W.-I. | Deposit date: | 2011-09-19 | Release date: | 2011-10-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. ACS Med Chem Lett, 2, 2011
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3TV4
| Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor | Descriptor: | N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Voegtli, W.C, Selby, L.T, Wu, W.-I. | Deposit date: | 2011-09-19 | Release date: | 2011-10-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. ACS Med Chem Lett, 2, 2011
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