8URV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8urv by Molmil](/molmil-images/mine/8urv) | |
5GNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gnk by Molmil](/molmil-images/mine/5gnk) | Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, ... | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2016-07-21 | Release date: | 2017-04-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.796 Å) | Cite: | Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode. J. Med. Chem., 60, 2017
|
|
5GTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gty by Molmil](/molmil-images/mine/5gty) | Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, Epidermal growth factor receptor | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2016-08-23 | Release date: | 2017-09-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.14 Å) | Cite: | Discovery and characterization of a novel irreversible EGFR mutants selective and potent kinase inhibitor CHMFL-EGFR-26 with a distinct binding mode. Oncotarget, 8, 2017
|
|
5KCV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kcv by Molmil](/molmil-images/mine/5kcv) | Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1 | Descriptor: | 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine, RAC-alpha serine/threonine-protein kinase | Authors: | Eathiraj, S. | Deposit date: | 2016-06-07 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of 3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine (ARQ 092): An Orally Bioavailable, Selective, and Potent Allosteric AKT Inhibitor. J.Med.Chem., 59, 2016
|
|
4QXG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qxg by Molmil](/molmil-images/mine/4qxg) | |
6HE6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6he6 by Molmil](/molmil-images/mine/6he6) | |
4JHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jhc by Molmil](/molmil-images/mine/4jhc) | Crystal structure of the uncharacterized Maf protein YceF from E. coli | Descriptor: | GLYCEROL, Maf-like protein YceF, UNKNOWN ATOM OR ION | Authors: | Dong, A, Xu, X, Cui, H, Tchigvintsev, A, Flick, R, Brown, G, Popovic, A, Yakunin, A.F, Savchenko, A. | Deposit date: | 2013-03-04 | Release date: | 2013-03-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Biochemical and structural studies of conserved maf proteins revealed nucleotide pyrophosphatases with a preference for modified nucleotides. Chem.Biol., 20, 2013
|
|
4FDL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdl by Molmil](/molmil-images/mine/4fdl) | Crystal structure of Caspase-7 | Descriptor: | Caspase-7 | Authors: | Kabaleeswaran, V. | Deposit date: | 2012-05-28 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening. Mol.Cell, 47, 2012
|
|
7VSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vsw by Molmil](/molmil-images/mine/7vsw) | |
7VSU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vsu by Molmil](/molmil-images/mine/7vsu) | |
6HEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hee by Molmil](/molmil-images/mine/6hee) | Crystal structure of Extracellular Domain 1 (ECD1) of FtsX from S. pneumonie in complex with undecyl-maltoside | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell division protein FtsX, SULFATE ION, ... | Authors: | Martinez-Caballero, S, Alcorlo-Pages, M, Hermoso, J.A. | Deposit date: | 2018-08-20 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the Large Extracellular Loop of FtsX and Its Interaction with the Essential Peptidoglycan Hydrolase PcsB in Streptococcus pneumoniae. Mbio, 10, 2019
|
|
6HFX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hfx by Molmil](/molmil-images/mine/6hfx) | |
4FEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fea by Molmil](/molmil-images/mine/4fea) | Crystal structure of CASPASE-7 in Complex with allosteric inhibitor | Descriptor: | Caspase-7, chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | Authors: | Kabaleeswaran, V. | Deposit date: | 2012-05-29 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.79 Å) | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening. Mol.Cell, 47, 2012
|
|
4CKR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ckr by Molmil](/molmil-images/mine/4ckr) | Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1 | Authors: | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Newman, J.A, Dixon-Clarke, S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2014-01-07 | Release date: | 2014-01-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Potent and Selective Ddr1 Receptor Tyrosine Kinase Inhibitor. Acs Chem.Biol., 8, 2013
|
|
8FK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fk4 by Molmil](/molmil-images/mine/8fk4) | Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in orthorhombic space group P21212 | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, CALCIUM ION, Glucosyltransferase-I, ... | Authors: | Schormann, N, Deivanayagam, C. | Deposit date: | 2022-12-20 | Release date: | 2023-05-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis. Acta Crystallogr.,Sect.F, 79, 2023
|
|
8FJ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fj9 by Molmil](/molmil-images/mine/8fj9) | Structure of the catalytic domain of Streptococcus mutans GtfB in tetragonal space group P4322 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Schormann, N, Deivanayagam, C. | Deposit date: | 2022-12-19 | Release date: | 2023-05-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis. Acta Crystallogr.,Sect.F, 79, 2023
|
|
8FJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fjc by Molmil](/molmil-images/mine/8fjc) | Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in tetragonal space group P4322 | Descriptor: | 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, CALCIUM ION, ... | Authors: | Schormann, N, Deivanayagam, C. | Deposit date: | 2022-12-19 | Release date: | 2023-05-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis. Acta Crystallogr.,Sect.F, 79, 2023
|
|
8FKL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fkl by Molmil](/molmil-images/mine/8fkl) | |
8FN5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fn5 by Molmil](/molmil-images/mine/8fn5) | |
8DDD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ddd by Molmil](/molmil-images/mine/8ddd) | |
8DDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ddc by Molmil](/molmil-images/mine/8ddc) | |
8DPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dpx by Molmil](/molmil-images/mine/8dpx) | Preligand association structure of DR5 | Descriptor: | Tumor necrosis factor receptor superfamily member 10B | Authors: | Du, G, Zhao, L, Chou, J.J. | Deposit date: | 2022-07-17 | Release date: | 2023-02-15 | Method: | SOLUTION NMR | Cite: | Autoinhibitory structure of preligand association state implicates a new strategy to attain effective DR5 receptor activation. Cell Res., 33, 2023
|
|
3BX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bx5 by Molmil](/molmil-images/mine/3bx5) | P38 alpha map kinase complexed with BMS-640994 | Descriptor: | Mitogen-activated protein kinase 14, N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide | Authors: | Sack, J.S. | Deposit date: | 2008-01-11 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor Bioorg.Med.Chem.Lett., 18, 2008
|
|
7L0O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l0o by Molmil](/molmil-images/mine/7l0o) | |
4ZNO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zno by Molmil](/molmil-images/mine/4zno) | Crystal structure of Dln1 complexed with sucrose | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Natterin-like protein, ... | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | Deposit date: | 2015-05-05 | Release date: | 2016-01-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein. Embo Rep., 17, 2016
|
|