3X2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2l by Molmil](/molmil-images/mine/3x2l) | X-ray structure of PcCel45A apo form at 95K. | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Ohta, K, Tanaka, H, Inaka, K, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-14 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (0.83 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
2PMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pmh by Molmil](/molmil-images/mine/2pmh) | Crystal structure of Thr132Ala of ST1022 from Sulfolobus tokodaii | Descriptor: | 150aa long hypothetical transcriptional regulator, GLUTAMINE, MAGNESIUM ION, ... | Authors: | Kumarevel, T.S, Karthe, P, Nakano, N, Shinkai, A, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-04-22 | Release date: | 2008-04-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of glutamine receptor protein from Sulfolobus tokodaii strain 7 in complex with its effector L-glutamine: implications of effector binding in molecular association and DNA binding Nucleic Acids Res., 36, 2008
|
|
3X2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2i by Molmil](/molmil-images/mine/3x2i) | X-ray structure of PcCel45A N92D apo form at 298K. | Descriptor: | 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
3X2H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2h by Molmil](/molmil-images/mine/3x2h) | X-ray structure of PcCel45A N92D with cellopentaose at 95K. | Descriptor: | 3-methylpentane-1,5-diol, Endoglucanase V-like protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
3X2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2j by Molmil](/molmil-images/mine/3x2j) | X-ray structure of PcCel45A D114N apo form at 95K. | Descriptor: | 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
3X2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2g by Molmil](/molmil-images/mine/3x2g) | X-ray structure of PcCel45A N92D apo form at 100K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-methylpentane-1,5-diol, Endoglucanase V-like protein | Authors: | Nakamura, A, Ishida, T, Samejima, M, Igarashi, K. | Deposit date: | 2014-12-22 | Release date: | 2015-10-07 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
3X2N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3x2n by Molmil](/molmil-images/mine/3x2n) | Proton relay pathway in inverting cellulase | Descriptor: | Endoglucanase V-like protein, SULFATE ION | Authors: | Nakamura, A, Ishida, T, Fushinobu, S, Igarashi, K, Samejima, M. | Deposit date: | 2014-12-22 | Release date: | 2015-10-14 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography. Sci Adv, 1, 2015
|
|
8ZMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zmg by Molmil](/molmil-images/mine/8zmg) | Crystal structure of an inverse agonist antipsychotic drug pimavanserin-bound 5-HT2A | Descriptor: | 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, Pimavanserin | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | Deposit date: | 2024-05-23 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis. J.Med.Chem., 2024
|
|
8ZMF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zmf by Molmil](/molmil-images/mine/8zmf) | Crystal structure of an inverse agonist antipsychotic drug derivative-bound 5-HT2C | Descriptor: | 1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea, 5-hydroxytryptamine receptor 2C,Soluble cytochrome b562 | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | Deposit date: | 2024-05-23 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis. J.Med.Chem., 2024
|
|
8RKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rki by Molmil](/molmil-images/mine/8rki) | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament fragment | Descriptor: | Choriogenin H, YTTERBIUM (III) ION, Zona pellucida sperm-binding protein 3, ... | Authors: | Wiseman, B, Zamora-Caballero, S, de Sanctis, D, Yasumasu, S, Jovine, L. | Deposit date: | 2023-12-25 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat. Cell, 187, 2024
|
|
7TBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tbh by Molmil](/molmil-images/mine/7tbh) | cryo-EM structure of MBP-KIX-apoferritin complex with peptide 7 | Descriptor: | Isoform 2 of CREB-binding protein,Ferritin heavy chain, N-terminally processed, LEU-SER-ARG-ARG-PRO-SEP-TYR-ARG-LYS-ILE-LEU-ASN-ASP-LEU-SER-SER-ASP-ALA-PRO | Authors: | Zhang, K, Horikoshi, N, Li, S, Powers, A, Hameedi, M, Pintilie, G, Chae, H, Khan, Y, Suomivuori, C, Dror, R, Sakamoto, K, Chiu, W, Wakatsuki, S. | Deposit date: | 2021-12-22 | Release date: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | Cryo-EM, Protein Engineering, and Simulation Enable the Development of Peptide Therapeutics against Acute Myeloid Leukemia. Acs Cent.Sci., 8, 2022
|
|
7TB3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tb3 by Molmil](/molmil-images/mine/7tb3) | cryo-EM structure of MBP-KIX-apoferritin | Descriptor: | Isoform 2 of CREB-binding protein,Ferritin heavy chain, N-terminally processed | Authors: | Zhang, K, Horikoshi, N, Li, S, Powers, A, Hameedi, M, Pintilie, G, Chae, H, Khan, Y, Suomivuori, C, Dror, R, Sakamoto, K, Chiu, W, Wakatsuki, S. | Deposit date: | 2021-12-21 | Release date: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.57 Å) | Cite: | Cryo-EM, Protein Engineering, and Simulation Enable the Development of Peptide Therapeutics against Acute Myeloid Leukemia. Acs Cent.Sci., 8, 2022
|
|
3SAK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sak by Molmil](/molmil-images/mine/3sak) | |
1C4E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1c4e by Molmil](/molmil-images/mine/1c4e) | |
6JT4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jt4 by Molmil](/molmil-images/mine/6jt4) | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden. Chemmedchem, 14, 2019
|
|
5B04
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b04 by Molmil](/molmil-images/mine/5b04) | Crystal structure of the eukaryotic translation initiation factor 2B from Schizosaccharomyces pombe | Descriptor: | PHOSPHATE ION, Probable translation initiation factor eIF-2B subunit beta, Probable translation initiation factor eIF-2B subunit delta, ... | Authors: | Kashiwagi, K, Ito, T, Yokoyama, S. | Deposit date: | 2015-10-27 | Release date: | 2016-02-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.994 Å) | Cite: | Crystal structure of eukaryotic translation initiation factor 2B Nature, 531, 2016
|
|
5YGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ygy by Molmil](/molmil-images/mine/5ygy) | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
|
|
5YGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ygx by Molmil](/molmil-images/mine/5ygx) | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61, 2018
|
|
1SAL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sal by Molmil](/molmil-images/mine/1sal) | |
1SAK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sak by Molmil](/molmil-images/mine/1sak) | |
1SAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sae by Molmil](/molmil-images/mine/1sae) | |
1SAF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1saf by Molmil](/molmil-images/mine/1saf) | |
5B7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b7v by Molmil](/molmil-images/mine/5b7v) | Human FGFR1 kinase in complex with CH5183284 | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone | Authors: | Fukami, T.A, Lukacs, C.M, Janson, C. | Deposit date: | 2016-06-09 | Release date: | 2016-06-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The fibroblast growth factor receptor genetic status as a potential predictor of the sensitivity to CH5183284/Debio 1347, a novel selective FGFR inhibitor Mol.Cancer Ther., 13, 2014
|
|
8IFJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifj by Molmil](/molmil-images/mine/8ifj) | |
8IE6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ie6 by Molmil](/molmil-images/mine/8ie6) | Crystal structure of DAPK1 in complex with pinostilbene | Descriptor: | 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol, Death-associated protein kinase 1, SULFATE ION | Authors: | Yokoyama, T. | Deposit date: | 2023-02-15 | Release date: | 2023-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1. Febs J., 290, 2023
|
|