3H0B
| Discovery of aminoheterocycles as a novel beta-secretase inhibitor class | Descriptor: | 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1 | Authors: | Allison, T.J. | Deposit date: | 2009-04-08 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1. Bioorg.Med.Chem.Lett., 19, 2009
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4CMU
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one | Descriptor: | (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-17 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CTB
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CTC
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-03-12 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CNH
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine | Descriptor: | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-22 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CLI
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-14 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CMO
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide | Descriptor: | 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-16 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CLJ
| Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-14 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CMT
| Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine | Descriptor: | 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | Deposit date: | 2014-01-17 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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8TGB
| Crystal structure of root lateral formation protein (RLF) b5-domain from Oryza sativa | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, root lateral formation protein (RLF) | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Benson, D.R. | Deposit date: | 2023-07-12 | Release date: | 2023-12-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The N-terminal intrinsically disordered region of Ncb5or docks with the cytochrome b 5 core to form a helical motif that is of ancient origin. Proteins, 92, 2024
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6CPW
| Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Hruza, A. | Deposit date: | 2018-03-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology. Bioorg. Med. Chem. Lett., 28, 2018
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5MVS
| Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-17 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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5MW4
| Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide] | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-18 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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5MW3
| Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | Descriptor: | (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-18 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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8DYG
| IL17A homodimer bound to Compound 7 | Descriptor: | (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
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8DYH
| IL17A homodimer bound to Compound 6 | Descriptor: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
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8DYI
| IL17A homodimer bound to Compound 5 | Descriptor: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
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8DYF
| IL17A homodimer bound to Compound 10 | Descriptor: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
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2PZ9
| Crystal structure of putative transcriptional regulator SCO4942 from Streptomyces coelicolor | Descriptor: | Putative regulatory protein, SULFATE ION | Authors: | Filippova, E.V, Chruszcz, M, Xu, X, Zheng, H, Cymborowski, M, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-05-17 | Release date: | 2007-06-19 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | In situ proteolysis for protein crystallization and structure determination. Nat.Methods, 4, 2007
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6UOE
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8OL9
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7SBO
| One RBD-up 2 of pre-fusion SARS-CoV-2 Delta variant spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, J, Xiao, T.S, Cai, Y.F, Peng, H.Q, Volloch, S.R, Chen, B. | Deposit date: | 2021-09-25 | Release date: | 2021-11-03 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Membrane fusion and immune evasion by the spike protein of SARS-CoV-2 Delta variant. Science, 374, 2021
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7SBR
| One RBD-up 2 of pre-fusion SARS-CoV-2 Kappa variant spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, J, Xiao, T.S, Cai, Y.F, Peng, H.Q, Volloch, S.R, Chen, B. | Deposit date: | 2021-09-25 | Release date: | 2021-11-03 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Membrane fusion and immune evasion by the spike protein of SARS-CoV-2 Delta variant. Science, 374, 2021
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7SBS
| One RBD-up 1 of pre-fusion SARS-CoV-2 Gamma variant spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, J, Xiao, T.S, Cai, Y.F, Peng, H.Q, Volloch, S.R, Chen, B. | Deposit date: | 2021-09-25 | Release date: | 2021-11-03 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Membrane fusion and immune evasion by the spike protein of SARS-CoV-2 Delta variant. Science, 374, 2021
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7SBL
| One RBD-up 1 of pre-fusion SARS-CoV-2 Delta variant spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, J, Xiao, T.S, Cai, Y.F, Peng, H.Q, Volloch, S.R, Chen, B. | Deposit date: | 2021-09-25 | Release date: | 2021-11-10 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Membrane fusion and immune evasion by the spike protein of SARS-CoV-2 Delta variant. Science, 374, 2021
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