2WB0
 
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2WAZ
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1DPB
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1DPD
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1DPC
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7MMO
 | | LY-CoV1404 neutralizing antibody against SARS-CoV-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LY-CoV1404 Fab heavy chain, LY-CoV1404 Fab light chain, ... | | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | | Deposit date: | 2021-04-30 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.427 Å) | | Cite: | LY-CoV1404 (bebtelovimab) potently neutralizes SARS-CoV-2 variants.
Biorxiv, 2022
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8TCE
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9BA9
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9BA8
 | | O-GlcNAcase (OGA) inhibitor complex for the Treatment of Alzheimer's Disease | | Descriptor: | N-[4-fluoro-5-({(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]acetamide, Protein O-GlcNAcase | | Authors: | Hendle, J, Romero, R. | | Deposit date: | 2024-04-03 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Discovery and clinical translation of ceperognastat, an O-GlcNAcase (OGA) inhibitor, for the treatment of Alzheimer's disease.
Alzheimers Dement (N Y), 10, 2024
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6MNH
 | | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | | Deposit date: | 2018-10-01 | | Release date: | 2019-03-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery.
Acs Med.Chem.Lett., 10, 2019
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8V8Z
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8V9B
 | | Lipoprotein(a) Kringle IV domain 7 - Lp(a) KIV7 in complex with LY3441732 | | Descriptor: | (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}, Apolipoprotein(a), MAGNESIUM ION, ... | | Authors: | Hendle, J, Weichert, K, Sauder, J.M. | | Deposit date: | 2023-12-07 | | Release date: | 2024-05-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Discovery of potent small-molecule inhibitors of lipoprotein(a) formation.
Nature, 629, 2024
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6UWP
 | | BACE-1 in complex with compound #32 | | Descriptor: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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8F60
 | | anti-BTLA monoclonal antibody r23C8 in complex with BTLA | | Descriptor: | ACETATE ION, B- and T-lymphocyte attenuator, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | | Deposit date: | 2022-11-15 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA.
Structure, 31, 2023
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8F6O
 | | anti-BTLA monoclonal antibody h22B3 in complex with BTLA | | Descriptor: | B- and T-lymphocyte attenuator, h22B3 Fab heavy chain, h22B3 Fab light chain | | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | | Deposit date: | 2022-11-16 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA.
Structure, 31, 2023
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8F6L
 | | anti-BTLA monoclonal antibody h25F7 in complex with BTLA | | Descriptor: | B- and T-lymphocyte attenuator, h25F7 Fab heavy chain, h25F7 Fab light chain | | Authors: | Hendle, J, Atwell, S, Lieu, R, Hickey, M, Weichert, K. | | Deposit date: | 2022-11-16 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Epitope topography of agonist antibodies to the checkpoint inhibitory receptor BTLA.
Structure, 31, 2023
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6UVP
 | | BACE-1 in complex with compound #3 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UWV
 | | BACE-1 in complex with compound #34 | | Descriptor: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Stout, S.L. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVY
 | | BACE-1 in complex with compound #18 | | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVV
 | | BACE-1 in complex with compound #17 | | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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7MYU
 | | BACE-1 in complex with compound #22 | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYI
 | | BACE-1 in complex with compound #6 | | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYR
 | | BACE-1 in complex with compound #18 | | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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5VSI
 | | CH1/Ckappa Fab mutant 15.1 | | Descriptor: | 1,2-ETHANEDIOL, CH1/Ckappa Fab heavy chain, CH1/Ckappa Fab light chain, ... | | Authors: | Hendle, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-08-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Computational design of a specific heavy chain/ kappa light chain interface for expressing fully IgG bispecific antibodies.
Protein Sci., 26, 2017
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5VR9
 | | CH1/Ckappa Fab based on Matuzumab | | Descriptor: | CH1/Ckappa Fab heavy chain, CH1/Ckappa Fab light chain | | Authors: | Hendle, J. | | Deposit date: | 2017-05-10 | | Release date: | 2017-08-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Computational design of a specific heavy chain/ kappa light chain interface for expressing fully IgG bispecific antibodies.
Protein Sci., 26, 2017
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