8D73
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d73 by Molmil](/molmil-images/mine/8d73) | Crystal Structure of EGFR LRTM with compound 7 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
|
|
8D76
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d76 by Molmil](/molmil-images/mine/8d76) | Crystal Structure of EGFR LRTM with compound 24 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
|
|
6YBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ybg by Molmil](/molmil-images/mine/6ybg) | Structure of Mcl-1 in complex with compound 2g | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | Deposit date: | 2020-03-17 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor. J.Med.Chem., 63, 2020
|
|
6F3S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f3s by Molmil](/molmil-images/mine/6f3s) | The crystal structure of Glycogen Phosphorylase in complex with 10d | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Stamati, E.C.V, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2017-11-28 | Release date: | 2018-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem, 147, 2018
|
|
6F3R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f3r by Molmil](/molmil-images/mine/6f3r) | The crystal structure of Glycogen Phosphorylase in complex with 10c | Descriptor: | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Barkas, T.A, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2017-11-28 | Release date: | 2018-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors. Eur J Med Chem, 147, 2018
|
|
6BCJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bcj by Molmil](/molmil-images/mine/6bcj) | cryo-EM structure of TRPM4 in apo state with short coiled coil at 3.1 angstrom resolution | Descriptor: | SODIUM ION, Transient receptor potential cation channel subfamily M member 4 | Authors: | Guo, J, She, J, Chen, Q, Bai, X, Jiang, Y. | Deposit date: | 2017-10-20 | Release date: | 2017-12-13 | Last modified: | 2019-11-20 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Structures of the calcium-activated, non-selective cation channel TRPM4. Nature, 552, 2017
|
|
4MJO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mjo by Molmil](/molmil-images/mine/4mjo) | Human liver fructose-1,6-bisphosphatase(d-fructose-1,6-bisphosphate, 1-phosphohydrolase) (e.c.3.1.3.11) complexed with the allosteric inhibitor 3 | Descriptor: | Fructose-1,6-bisphosphatase 1, N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | Authors: | Ruf, A, Joseph, C, Tetaz, T, Benz, J. | Deposit date: | 2013-09-04 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Determination of protein-ligand binding constants of a cooperatively regulated tetrameric enzyme using electrospray mass spectrometry. Acs Chem.Biol., 9, 2014
|
|
6YKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ykk by Molmil](/molmil-images/mine/6ykk) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 15 | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.236 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
|
|
6YKV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ykv by Molmil](/molmil-images/mine/6ykv) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
|
|
6YLC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ylc by Molmil](/molmil-images/mine/6ylc) | Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors | Descriptor: | 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6 | Authors: | Graedler, U. | Deposit date: | 2020-04-07 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
7AHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ahu by Molmil](/molmil-images/mine/7ahu) | Anti-FX Fab of mim8 in complex with human FXa | Descriptor: | Anti-FX Fab of mim8 heavy chain, Anti-FX Fab of mim8 light chain, CALCIUM ION, ... | Authors: | Johansson, E. | Deposit date: | 2020-09-25 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood, 138, 2021
|
|
7AHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ahv by Molmil](/molmil-images/mine/7ahv) | Anti-FIXa Fab of mim8 in complex with human FIXa | Descriptor: | CALCIUM ION, Coagulation factor IX, L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, ... | Authors: | Johansson, E. | Deposit date: | 2020-09-25 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood, 138, 2021
|
|
6F8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f8c by Molmil](/molmil-images/mine/6f8c) | |
1ZMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zmh by Molmil](/molmil-images/mine/1zmh) | Crystal structure of human neutrophil peptide 2, HNP-2 (variant Gly16-> D-Ala) | Descriptor: | GLYCEROL, HEXAETHYLENE GLYCOL, Neutrophil defensin 2, ... | Authors: | Lubkowski, J, Prahl, A, Lu, W. | Deposit date: | 2005-05-10 | Release date: | 2005-08-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Reconstruction of the conserved beta-bulge in mammalian defensins using D-amino acids. J.Biol.Chem., 280, 2005
|
|
6YFY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yfy by Molmil](/molmil-images/mine/6yfy) | Solid-state NMR structure of the D-Arg4,L10-teixobactin - Lipid II complex in lipid bilayers. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, 3-methylbut-2-en-1-ol, D-Arg4,Leu10-Teixobactin, ... | Authors: | Weingarth, M.H, Shukla, R. | Deposit date: | 2020-03-26 | Release date: | 2020-06-10 | Last modified: | 2023-11-15 | Method: | SOLID-STATE NMR | Cite: | Mode of action of teixobactins in cellular membranes. Nat Commun, 11, 2020
|
|
7PGB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pgb by Molmil](/molmil-images/mine/7pgb) | NaV_Ae1/Sp1CTD_pore-SAT09 complex | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-NITROBENZOIC ACID, ... | Authors: | Lolicato, M, Arrigoni, C. | Deposit date: | 2021-08-13 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Quaternary structure independent folding of voltage-gated ion channel pore domain subunits. Nat.Struct.Mol.Biol., 29, 2022
|
|
7Q6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6c by Molmil](/molmil-images/mine/7q6c) | complement C6 FIM1-2 bound to CP010 antibody | Descriptor: | ACETATE ION, CP010 heavy chain, CP010 light chain, ... | Authors: | Olesen, H.G, Andersen, G.R. | Deposit date: | 2021-11-06 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.29274 Å) | Cite: | Development, Characterization, and in vivo Validation of a Humanized C6 Monoclonal Antibody that Inhibits the Membrane Attack Complex. J Innate Immun, 2022
|
|
1JLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jlq by Molmil](/molmil-images/mine/1jlq) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 739W94 | Descriptor: | 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE, HIV-1 RT, A-CHAIN, ... | Authors: | Ren, J, Stuart, D.I, Stammers, D.K. | Deposit date: | 2001-07-16 | Release date: | 2001-08-22 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1. J.Med.Chem., 44, 2001
|
|
4XSX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xsx by Molmil](/molmil-images/mine/4xsx) | Crystal structure of CBR 703 bound to Escherichia coli RNA polymerase holoenzyme | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Bae, B, Darst, S.A. | Deposit date: | 2015-01-22 | Release date: | 2015-07-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.708 Å) | Cite: | CBR antimicrobials inhibit RNA polymerase via at least two bridge-helix cap-mediated effects on nucleotide addition. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
6SM8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sm8 by Molmil](/molmil-images/mine/6sm8) | Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
|
|
8D64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d64 by Molmil](/molmil-images/mine/8d64) | ELIC with cysteamine in POPC nanodisc | Descriptor: | 2-AMINO-ETHANETHIOL, Erwinia ligand-gated ion channel | Authors: | Petroff II, J.T, Deng, Z, Rau, M.J, Fitzpatrick, J.A.J, Yuan, P, Cheng, W.W.L. | Deposit date: | 2022-06-06 | Release date: | 2022-11-23 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nat Commun, 13, 2022
|
|
8D67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d67 by Molmil](/molmil-images/mine/8d67) | ELIC3 with cysteamine in 2:1:1 POPC:POPE:POPG nanodisc | Descriptor: | 2-AMINO-ETHANETHIOL, Erwinia ligand-gated ion channel | Authors: | Petroff II, J.T, Deng, Z, Rau, M.J, Fitzpatrick, J.A.J, Yuan, P, Cheng, W.W.L. | Deposit date: | 2022-06-06 | Release date: | 2022-11-23 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nat Commun, 13, 2022
|
|
8IJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ijc by Molmil](/molmil-images/mine/8ijc) | NMR solution structure of the 1:1 complex of a platinum(II) ligand L1-transpt covalently bound to a G-quadruplex MYT1L | Descriptor: | G-quadruplex DNA MYT1L, Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) | Authors: | Liu, L.-Y, Mao, Z.-W. | Deposit date: | 2023-02-27 | Release date: | 2023-06-28 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Organic-Platinum Hybrids for Covalent Binding of G-Quadruplexes: Structural Basis and Application to Cancer Immunotherapy. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
8D66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d66 by Molmil](/molmil-images/mine/8d66) | ELIC with cysteamine in 2:1:1 POPC:POPE:POPG nanodisc | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-AMINO-ETHANETHIOL, Erwinia ligand-gated ion channel | Authors: | Petroff II, J.T, Deng, Z, Rau, M.J, Fitzpatrick, J.A.J, Yuan, P, Cheng, W.W.L. | Deposit date: | 2022-06-06 | Release date: | 2022-11-23 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nat Commun, 13, 2022
|
|
8D65
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d65 by Molmil](/molmil-images/mine/8d65) | ELIC apo in 2:1:1 POPC:POPE:POPG nanodisc | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Erwinia ligand-gated ion channel | Authors: | Petroff II, J.T, Deng, Z, Rau, M.J, Fitzpatrick, J.A.J, Yuan, P, Cheng, W.W.L. | Deposit date: | 2022-06-06 | Release date: | 2022-11-23 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nat Commun, 13, 2022
|
|