6XTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xth by Molmil](/molmil-images/mine/6xth) | NMR solution structure of class IV lasso peptide felipeptin A1 from Amycolatopsis sp. YIM10 | Descriptor: | Felipeptin A1 | Authors: | Madland, E, Guerrero-Garzon, J.F, Zotchev, S.B, Aachmann, F.L, Courtade, G. | Deposit date: | 2020-01-16 | Release date: | 2020-11-25 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Class IV Lasso Peptides Synergistically Induce Proliferation of Cancer Cells and Sensitize Them to Doxorubicin. Iscience, 23, 2020
|
|
7CHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7chy by Molmil](/molmil-images/mine/7chy) | |
7CHZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7chz by Molmil](/molmil-images/mine/7chz) | |
7CM0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cm0 by Molmil](/molmil-images/mine/7cm0) | Crystal structure of a glutaminyl cyclase in complex with NHV-1009 | Descriptor: | 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea, Glutaminyl-peptide cyclotransferase, ZINC ION | Authors: | Lee, J.W, Song, J.Y, Jang, T.H, Ha, J.H. | Deposit date: | 2020-07-23 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design. Eur.J.Med.Chem., 226, 2021
|
|
6C2T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c2t by Molmil](/molmil-images/mine/6c2t) | Aurora A ligand complex | Descriptor: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | Deposit date: | 2018-01-08 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene. Cancer Discov, 9, 2019
|
|
2CCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ccg by Molmil](/molmil-images/mine/2ccg) | Crystal structure of His-tagged S. aureus thymidylate kinase complexed with thymidine monophosphate (TMP) | Descriptor: | THYMIDINE-5'-PHOSPHATE, THYMIDYLATE KINASE | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2006-01-16 | Release date: | 2006-03-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding Protein Sci., 15, 2006
|
|
2CCK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cck by Molmil](/molmil-images/mine/2cck) | CRYSTAL STRUCTURE OF UNLIGANDED S. AUREUS THYMIDYLATE KINASE | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDYLATE KINASE | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2006-01-16 | Release date: | 2006-03-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding Protein Sci., 15, 2006
|
|
2COJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2coj by Molmil](/molmil-images/mine/2coj) | |
6C2R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c2r by Molmil](/molmil-images/mine/6c2r) | Aurora A ligand complex | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | Deposit date: | 2018-01-08 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene. Cancer Discov, 9, 2019
|
|
2CCJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ccj by Molmil](/molmil-images/mine/2ccj) | Crystal structure of S. aureus thymidylate kinase complexed with thymidine monophosphate | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDINE-5'-PHOSPHATE, ... | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | Deposit date: | 2006-01-16 | Release date: | 2006-03-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding Protein Sci., 15, 2006
|
|
4TX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tx4 by Molmil](/molmil-images/mine/4tx4) | Crystal Structure of a Single-Domain Cysteine Protease Inhibitor from Cowpea (Vigna unguiculata) | Descriptor: | Cysteine proteinase inhibitor, SULFATE ION | Authors: | Pereira, H.M, Valadares, N, Monteiro-Junior, J.E, Carvalho, C.P.S, Grangeiro, T.B. | Deposit date: | 2014-07-02 | Release date: | 2015-10-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Expression in Escherichia coli of cysteine protease inhibitors from cowpea (Vigna unguiculata): The crystal structure of a single-domain cystatin gives insights on its thermal and pH stability. Int. J. Biol. Macromol., 102, 2017
|
|
4TV8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tv8 by Molmil](/molmil-images/mine/4tv8) | Tubulin-Maytansine complex | Descriptor: | (3beta,4beta,5beta,10beta,11E,13E)-maytansine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | Deposit date: | 2014-06-26 | Release date: | 2014-08-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4BEK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bek by Molmil](/molmil-images/mine/4bek) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D.W, Benz, J, Stihle, M. | Deposit date: | 2013-03-11 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4BFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bfd by Molmil](/molmil-images/mine/4bfd) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | Authors: | Banner, D.W, Benz, J, Stihle, M. | Deposit date: | 2013-03-18 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
|
|
8XGB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xgb by Molmil](/molmil-images/mine/8xgb) | |
8XGA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xga by Molmil](/molmil-images/mine/8xga) | |
8XFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xfv by Molmil](/molmil-images/mine/8xfv) | |
8XGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xgy by Molmil](/molmil-images/mine/8xgy) | |
8XGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xgt by Molmil](/molmil-images/mine/8xgt) | |
5MHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mhq by Molmil](/molmil-images/mine/5mhq) | CCT068127 in complex with CDK2 | Descriptor: | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol, Cyclin-dependent kinase 2 | Authors: | Whittaker, S.R, Barlow, C, Martin, M.P, Mancusi, C, Wagner, S, Barrie, E, te Poele, R, Sharp, S, Brown, N, Wilson, S, Clarke, P, Walton, M.I, MacDonald, E, Blagg, J, Noble, M.E.M, Garrett, M.D, Workman, P. | Deposit date: | 2016-11-25 | Release date: | 2017-12-20 | Last modified: | 2018-03-14 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor. Mol Oncol, 12, 2018
|
|
7VCE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vce by Molmil](/molmil-images/mine/7vce) | Structural studies of human inositol monophosphatase-1 inhibition by ebselen | Descriptor: | Inositol monophosphatase 1 | Authors: | Abuhammad, A, Laurieri, N, Rice, A, Lowe, E.D, McDonough, M.A, Singh, N, Churchill, G.C. | Deposit date: | 2021-09-02 | Release date: | 2022-09-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and biochemical analysis of human inositol monophosphatase-1 inhibition by ebselen. J.Biomol.Struct.Dyn., 2023
|
|
7WIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wiy by Molmil](/molmil-images/mine/7wiy) | Cryo-EM structure of human TPH2 tetramer | Descriptor: | FE (III) ION, IMIDAZOLE, Tryptophan 5-hydroxylase 2 | Authors: | Zhu, K.F, Liu, C, Zhang, H.W, Wang, D.P. | Deposit date: | 2022-01-05 | Release date: | 2022-10-05 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Cryo-EM Structure and Activator Screening of Human Tryptophan Hydroxylase 2. Front Pharmacol, 13, 2022
|
|
7AUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7auv by Molmil](/molmil-images/mine/7auv) | The structure of ERK2 in complex with dual inhibitor ASTX029 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2020-11-03 | Release date: | 2021-10-06 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK. Mol.Cancer Ther., 20, 2021
|
|
3TBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tby by Molmil](/molmil-images/mine/3tby) | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH THE LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (V3P, Y4F) | Descriptor: | Beta-2-microglobulin, GLYCOPROTEIN GPC, H-2 class I histocompatibility antigen, ... | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | Deposit date: | 2011-08-08 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition To be Published
|
|
7WEU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7weu by Molmil](/molmil-images/mine/7weu) | |