3VEU
 
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | | Descriptor: | (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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7ZAN
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7Z3W
 | | Crystal structure of the AAL160 Fab | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, AAL160 Fab heavy-chain, AAL160 Fab light-chain | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2022-03-02 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | "Redirecting an anti-IL-1 beta antibody to bind a new, unrelated and computationally predicted epitope on hIL-17A".
Commun Biol, 6, 2023
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7Z4T
 | | AAL160 FAB IN COMPLEX WITH HUMAN INTERLEUKIN-1 BETA | | Descriptor: | AAL160 Fab heavy-chain, AAL160 light-chain, Interleukin-1 beta | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2022-03-04 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | "Redirecting an anti-IL-1 beta antibody to bind a new, unrelated and computationally predicted epitope on hIL-17A".
Commun Biol, 6, 2023
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7Z2M
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3QBH
 | | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2011-01-13 | | Release date: | 2011-03-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6HGU
 | | Crystal Structure of an anti-APP-tag Fab | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, anti-APP-tag Fab heavy-chain, ... | | Authors: | Rondeau, J.M, Goepfert, A. | | Deposit date: | 2018-08-23 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Analysis Reveals that the Cytokine IL-17F Forms a Homodimeric Complex with Receptor IL-17RC to Drive IL-17RA-Independent Signaling.
Immunity, 52, 2020
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6HG9
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6HGO
 | | Crystal Structure of human IL-17F | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-17F, ... | | Authors: | Rondeau, J.M, Goepfert, A. | | Deposit date: | 2018-08-23 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis Reveals that the Cytokine IL-17F Forms a Homodimeric Complex with Receptor IL-17RC to Drive IL-17RA-Independent Signaling.
Immunity, 52, 2020
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6HG4
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6HGA
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6ZTB
 | | Crystal Structure of human P-Cadherin EC1_EC2 | | Descriptor: | CALCIUM ION, Cadherin-3, SODIUM ION | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-17 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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6ZTF
 | | Crystal Structure of the anti-human P-Cadherin Fab CQY684 | | Descriptor: | CQY684 Fab heavy-chain, CQY684 Fab light-chain | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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6ZTR
 | | Crystal Structure of the anti-human P-Cadherin Fab CQY684 in complex with human P-Cadherin(108-324) | | Descriptor: | CALCIUM ION, CQY684 Fab heavy-chain, CQY684 Fab light-chain, ... | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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7B1Q
 | | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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7B1E
 | | BACE1 IN COMPLEX WITH compound 3 (NB-641) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-24 | | Release date: | 2021-04-28 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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1BMB
 | | GRB2-SH2 DOMAIN IN COMPLEX WITH KPFY*VNVEF (PKF270-974) | | Descriptor: | PROTEIN (GROWTH FACTOR RECEPTOR BOUND PROTEIN 2), PROTEIN (PKF270-974) | | Authors: | Rondeau, J.M, Zurini, M. | | Deposit date: | 1998-07-23 | | Release date: | 1998-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and conformational requirements for high-affinity binding to the SH2 domain of Grb2(1).
J.Med.Chem., 42, 1999
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1BM2
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3VF3
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3VG1
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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1JVP
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4D8C
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, SULFATE ION | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D89
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D85
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, IODIDE ION | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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