6G5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g5g by Molmil](/molmil-images/mine/6g5g) | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 2 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | Deposit date: | 2018-03-29 | Release date: | 2019-01-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models. Sci Adv, 5, 2019
|
|
6G5F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g5f by Molmil](/molmil-images/mine/6g5f) | Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1 | Descriptor: | Botulinum neurotoxin type B, GLYCEROL, MALONATE ION, ... | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | Deposit date: | 2018-03-29 | Release date: | 2019-01-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models. Sci Adv, 5, 2019
|
|
6G5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g5k by Molmil](/molmil-images/mine/6g5k) | Crystal structure of the binding domain of Botulinum Neurotoxin type B in complex with human synaptotagmin 1 | Descriptor: | Botulinum neurotoxin type B, Synaptotagmin-1 | Authors: | Masuyer, G, Elliot, M, Favre-Guilmard, C, Liu, S.M, Maignel, J, Beard, M, Carre, D, Kalinichev, M, Lezmi, S, Mir, I, Nicoleau, C, Palan, S, Perier, C, Raban, E, Dong, M, Krupp, J, Stenmark, P. | Deposit date: | 2018-03-29 | Release date: | 2019-01-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Engineered botulinum neurotoxin B with improved binding to human receptors has enhanced efficacy in preclinical models. Sci Adv, 5, 2019
|
|
6DCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
|
|
4QYY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
|
|
3EQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqd by Molmil](/molmil-images/mine/3eqd) | |
3EQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqi by Molmil](/molmil-images/mine/3eqi) | |
3EQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqc by Molmil](/molmil-images/mine/3eqc) | |
3EQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqf by Molmil](/molmil-images/mine/3eqf) | |
3EQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqh by Molmil](/molmil-images/mine/3eqh) | |
5C45
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5c45 by Molmil](/molmil-images/mine/5c45) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2015-06-17 | Release date: | 2015-10-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Selective small-molecule inhibition of an RNA structural element. Nature, 526, 2015
|
|
8OVU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ovu by Molmil](/molmil-images/mine/8ovu) | Human titin immunoglobulin-like 21 domain | Descriptor: | MAGNESIUM ION, Titin | Authors: | Martinez-Martin, I, Crousilles, A, Mortensen, S.A, Alegre-Cebollada, J, Wilmanns, M. | Deposit date: | 2023-04-26 | Release date: | 2023-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy. Cell Rep, 42, 2023
|
|
8P35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p35 by Molmil](/molmil-images/mine/8p35) | Mutant human titin immunoglobulin-like 21 domain - C3575S | Descriptor: | Titin | Authors: | Martinez-Martin, I, Crousilles, A, Mortensen, S.A, Alegre-Cebollada, J, Wilmanns, M. | Deposit date: | 2023-05-17 | Release date: | 2023-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy. Cell Rep, 42, 2023
|
|
6CPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cpw by Molmil](/molmil-images/mine/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
|
|
5KX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kx9 by Molmil](/molmil-images/mine/5kx9) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch. Rna Biol., 13, 2016
|
|
3EQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqg by Molmil](/molmil-images/mine/3eqg) | |