6RCK
| Crystal structure of the OmpK36 GD insertion chimera from Klebsiella pneumonia | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | Authors: | Beis, K, Romano, M, Kwong, J. | Deposit date: | 2019-04-11 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.029 Å) | Cite: | OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo. Nat Commun, 10, 2019
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6RD3
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6RCP
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5OFR
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5OFP
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6HKN
| Crystal structure of Compound 35 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
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6HKM
| Crystal structure of Compound 1 with ERK5 | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | Deposit date: | 2018-09-07 | Release date: | 2019-02-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
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6TAN
| X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | Descriptor: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Hillig, R.C, Eis, K, Badock, V. | Deposit date: | 2019-10-30 | Release date: | 2020-04-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C. Chemmedchem, 15, 2020
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5OVI
| Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVF
| Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVG
| Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVH
| Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVE
| Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | Deposit date: | 2017-08-28 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8H87
| Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR2 in lipid nanodisc | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR2, PALMITIC ACID, ... | Authors: | Tajima, S, Kim, Y, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | Deposit date: | 2022-10-21 | Release date: | 2023-09-06 | Last modified: | 2024-10-16 | Method: | ELECTRON MICROSCOPY (2.53 Å) | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins. Cell, 186, 2023
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8H86
| Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR1 in lipid nanodisc | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR1, PALMITIC ACID, ... | Authors: | Tajima, S, Kim, Y, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | Deposit date: | 2022-10-21 | Release date: | 2023-09-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (2.56 Å) | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins. Cell, 186, 2023
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7O1H
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8R6G
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8RZX
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7ATZ
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6YO1
| Crystal structure of ribonuclease A solved by vanadium SAD phasing | Descriptor: | Ribonuclease pancreatic, URIDINE-2',3'-VANADATE | Authors: | El Omari, K, Mohamad, N, Bountra, K, Duman, R, Romano, M, Schlegel, K, Kwong, H, Mykhaylyk, V, Olesen, C.E, Moller, J.V, Bublitz, M, Beis, K, Wagner, A. | Deposit date: | 2020-04-14 | Release date: | 2020-11-04 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental phasing with vanadium and application to nucleotide-binding membrane proteins. Iucrj, 7, 2020
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8IU0
| Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR1 H225F mutant in lipid nanodisc | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR1, PALMITIC ACID, ... | Authors: | Tajima, S, Kim, Y, Nakamura, S, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | Deposit date: | 2023-03-23 | Release date: | 2023-09-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins. Cell, 186, 2023
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1ORM
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6R9L
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6R9K
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7W9W
| 2.02 angstrom cryo-EM structure of the pump-like channelrhodopsin ChRmine | Descriptor: | CHOLESTEROL, ChRmine, PALMITIC ACID, ... | Authors: | Kishi, K.E, Kim, Y, Fukuda, M, Yamashita, K, Deisseroth, K, Kato, H.E. | Deposit date: | 2021-12-11 | Release date: | 2022-02-02 | Last modified: | 2022-03-09 | Method: | ELECTRON MICROSCOPY (2 Å) | Cite: | Structural basis for channel conduction in the pump-like channelrhodopsin ChRmine. Cell, 185, 2022
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