9AUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9aul by Molmil](/molmil-images/mine/9aul) | Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2024-02-29 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.421 Å) | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10, 2024
|
|
1DJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1dj8 by Molmil](/molmil-images/mine/1dj8) | |
1DP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1dp7 by Molmil](/molmil-images/mine/1dp7) | COCRYSTAL STRUCTURE OF RFX-DBD IN COMPLEX WITH ITS COGNATE X-BOX BINDING SITE | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*CP*GP*(BRU)P*TP*AP*CP*CP*AP*(BRU)P*GP*GP*TP*AP*AP*CP*G)-3'), ... | Authors: | Gajiwala, K.S, Chen, H, Cornille, F, Roques, B.P, Reith, W, Mach, B, Burley, S.K. | Deposit date: | 1999-12-23 | Release date: | 2000-03-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the winged-helix protein hRFX1 reveals a new mode of DNA binding. Nature, 403, 2000
|
|
4HZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hzs by Molmil](/molmil-images/mine/4hzs) | |
4HZR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hzr by Molmil](/molmil-images/mine/4hzr) | Crystal structure of Ack1 kinase domain | Descriptor: | 1,2-ETHANEDIOL, Activated CDC42 kinase 1, CHLORIDE ION, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2012-11-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Ack1: activation and regulation by allostery. Plos One, 8, 2013
|
|
5U6B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u6b by Molmil](/molmil-images/mine/5u6b) | Structure of the Axl kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO | Authors: | Gajiwala, K.S, Grodsky, N. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
|
|
5U8L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u8l by Molmil](/molmil-images/mine/5u8l) | Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44 | Descriptor: | 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R. | Deposit date: | 2016-12-14 | Release date: | 2017-01-25 | Last modified: | 2017-02-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes. J. Am. Chem. Soc., 139, 2017
|
|
5U6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u6c by Molmil](/molmil-images/mine/5u6c) | Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
|
|
5UG9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ug9 by Molmil](/molmil-images/mine/5ug9) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
|
|
5UGC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-08 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
|
|
5UG8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
|
|
5UWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uwd by Molmil](/molmil-images/mine/5uwd) | |
5UGA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uga by Molmil](/molmil-images/mine/5uga) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
|
|
5UGB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ugb by Molmil](/molmil-images/mine/5ugb) | |
3K98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k98 by Molmil](/molmil-images/mine/3k98) | HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide | Descriptor: | (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Gajiwala, K.S, Davies II, J.F. | Deposit date: | 2009-10-15 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53, 2010
|
|
3K99
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k99 by Molmil](/molmil-images/mine/3k99) | HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | Descriptor: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S, Davies II, J.F. | Deposit date: | 2009-10-15 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53, 2010
|
|
3K97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k97 by Molmil](/molmil-images/mine/3k97) | |
3HEK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hek by Molmil](/molmil-images/mine/3hek) | |
3EKR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ekr by Molmil](/molmil-images/mine/3ekr) | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | Descriptor: | 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2008-09-19 | Release date: | 2008-11-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3EKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eko by Molmil](/molmil-images/mine/3eko) | |
1TAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tae by Molmil](/molmil-images/mine/1tae) | |
1TA8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ta8 by Molmil](/molmil-images/mine/1ta8) | |
1MDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mdo by Molmil](/molmil-images/mine/1mdo) | Crystal structure of ArnB aminotransferase with pyridomine 5' phosphate | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ArnB aminotransferase | Authors: | Noland, B.W, Newman, J.M, Hendle, J, Badger, J, Christopher, J.A, Tresser, J, Buchanan, M.D, Wright, T, Rutter, M.E, Sanderson, W.E, Muller-Dieckmann, H.-J, Gajiwala, K, Sauder, J.M, Buchanan, S.G. | Deposit date: | 2002-08-07 | Release date: | 2002-12-11 | Last modified: | 2018-12-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural studies of Salmonella typhimurium ArnB (PmrH) aminotransferase: A 4-amino-4-deoxy-L-arabinose lipopolysaccharide modifying enzyme Structure, 10, 2002
|
|
3RLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rlq by Molmil](/molmil-images/mine/3rlq) | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | Deposit date: | 2011-04-20 | Release date: | 2011-06-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3RLP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rlp by Molmil](/molmil-images/mine/3rlp) | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | Deposit date: | 2011-04-20 | Release date: | 2011-06-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg.Med.Chem.Lett., 21, 2011
|
|