7W9W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w9w by Molmil](/molmil-images/mine/7w9w) | 2.02 angstrom cryo-EM structure of the pump-like channelrhodopsin ChRmine | Descriptor: | CHOLESTEROL, ChRmine, PALMITIC ACID, ... | Authors: | Kishi, K.E, Kim, Y, Fukuda, M, Yamashita, K, Deisseroth, K, Kato, H.E. | Deposit date: | 2021-12-11 | Release date: | 2022-02-02 | Last modified: | 2022-03-09 | Method: | ELECTRON MICROSCOPY (2 Å) | Cite: | Structural basis for channel conduction in the pump-like channelrhodopsin ChRmine. Cell, 185, 2022
|
|
1AOJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1aoj by Molmil](/molmil-images/mine/1aoj) | |
3ZVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zvq by Molmil](/molmil-images/mine/3zvq) | Crystal Structure of proteolyzed lysozyme | Descriptor: | LYSOZYME C | Authors: | Kishan, K.V, Sharma, A. | Deposit date: | 2011-07-26 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Salt-assisted religation of proteolyzed Glutathione-S-transferase follows Hofmeister series. Protein Pept.Lett., 17, 2010
|
|
1I07
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1i07 by Molmil](/molmil-images/mine/1i07) | EPS8 SH3 DOMAIN INTERTWINED DIMER | Descriptor: | EPIDERMAL GROWTH FACTOR RECEPTOR KINASE SUBSTRATE EPS8 | Authors: | Kishan, K.V.R, Newcomer, M.E. | Deposit date: | 2001-01-29 | Release date: | 2001-05-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effect of pH and salt bridges on structural assembly: molecular structures of the monomer and intertwined dimer of the Eps8 SH3 domain. Protein Sci., 10, 2001
|
|
1I0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1i0c by Molmil](/molmil-images/mine/1i0c) | EPS8 SH3 CLOSED MONOMER | Descriptor: | EPIDERMAL GROWTH FACTOR RECEPTOR KINASE SUBSTRATE EPS8 | Authors: | Kishan, K.V.R, Newcomer, M.E. | Deposit date: | 2001-01-29 | Release date: | 2001-05-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Effect of pH and salt bridges on structural assembly: molecular structures of the monomer and intertwined dimer of the Eps8 SH3 domain. Protein Sci., 10, 2001
|
|
2Y1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y1w by Molmil](/molmil-images/mine/2y1w) | CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | Descriptor: | 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE, HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN | Authors: | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | Deposit date: | 2010-12-10 | Release date: | 2011-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors Biochem.J., 436, 2011
|
|
6UM8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6um8 by Molmil](/molmil-images/mine/6um8) | HIV Integrase in complex with Compound-14 | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | Authors: | Khan, J.A, Kish, K. | Deposit date: | 2019-10-09 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J.Med.Chem., 63, 2020
|
|
7U2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u2u by Molmil](/molmil-images/mine/7u2u) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
|
|
5F94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f94 by Molmil](/molmil-images/mine/5f94) | Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
|
|
5F95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f95 by Molmil](/molmil-images/mine/5f95) | Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.525 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
|
|
2NW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nw4 by Molmil](/molmil-images/mine/2nw4) | Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with BMS-564929 | Descriptor: | 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE, Androgen receptor | Authors: | Ostrowski, J, Kuhns, J.E, Lupisella, J.A, Manfredi, M.C, Beehler, B.C, Krystek, S.R, Bi, Y, Sun, C, Seethala, R, Golla, R, Sleph, P.G, Fura, A, An, Y, Kish, K.F, Sack, J.S, Mookhtiar, K.A, Grover, G.J, Hamann, L.G. | Deposit date: | 2006-11-14 | Release date: | 2006-12-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats. Endocrinology, 148, 2007
|
|
3K9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k9x by Molmil](/molmil-images/mine/3k9x) | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | Deposit date: | 2009-10-16 | Release date: | 2009-12-15 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577 Bioorg.Med.Chem.Lett., 19, 2009
|
|
7T9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t9h by Molmil](/molmil-images/mine/7t9h) | HIV Integrase in complex with Compound-15 | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
|
|
7T9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t9o by Molmil](/molmil-images/mine/7t9o) | HIV Integrase in complex with Compound-25 | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
|
|
3HPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hpt by Molmil](/molmil-images/mine/3hpt) | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | Descriptor: | 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | Deposit date: | 2009-06-04 | Release date: | 2009-11-17 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
|
|
4PTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ptc by Molmil](/molmil-images/mine/4ptc) | Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
|
|
4PTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pte by Molmil](/molmil-images/mine/4pte) | Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.033 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
|
|
4PTG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ptg by Molmil](/molmil-images/mine/4ptg) | Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.361 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
|
|
2Y1X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y1x by Molmil](/molmil-images/mine/2y1x) | CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | Descriptor: | CHLORIDE ION, HISTONE-ARGININE METHYLTRANSFERASE CARM1, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ... | Authors: | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | Deposit date: | 2010-12-10 | Release date: | 2011-03-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors Biochem.J., 436, 2011
|
|
1YNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1yny by Molmil](/molmil-images/mine/1yny) | Molecular Structure of D-Hydantoinase from a Bacillus sp. AR9: Evidence for mercury inhibition | Descriptor: | D-Hydantoinase, MANGANESE (II) ION | Authors: | Radha Kishan, K.V, Vohra, R.M, Ganeshan, K, Agrawal, V, Sharma, V.M, Sharma, R. | Deposit date: | 2005-01-26 | Release date: | 2005-03-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular structure of D-hydantoinase from Bacillus sp. AR9: evidence for mercury inhibition. J.Mol.Biol., 347, 2005
|
|
1MSS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mss by Molmil](/molmil-images/mine/1mss) | |
1A0G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1a0g by Molmil](/molmil-images/mine/1a0g) | L201A MUTANT OF D-AMINO ACID AMINOTRANSFERASE COMPLEXED WITH PYRIDOXAMINE-5'-PHOSPHATE | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, D-AMINO ACID AMINOTRANSFERASE | Authors: | Sugio, S, Kashima, A, Kishimoto, K, Peisach, D, Petsko, G.A, Ringe, D, Yoshimura, T, Esaki, N. | Deposit date: | 1997-11-30 | Release date: | 1998-06-03 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of L201A mutant of D-amino acid aminotransferase at 2.0 A resolution: implication of the structural role of Leu201 in transamination. Protein Eng., 11, 1998
|
|
1TTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ttj by Molmil](/molmil-images/mine/1ttj) | |
1TMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tmh by Molmil](/molmil-images/mine/1tmh) | |
1TPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tpe by Molmil](/molmil-images/mine/1tpe) | |