2BKS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bks by Molmil](/molmil-images/mine/2bks) | crystal structure of Renin-PF00074777 complex | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
|
|
1YVY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1yvy by Molmil](/molmil-images/mine/1yvy) | Crystal structure of Anaerobiospirillum succiniciproducens phosphoenolpyruvate carboxykinase | Descriptor: | Phosphoenolpyruvate carboxykinase [ATP] | Authors: | Cotelesage, J.J, Prasad, L, Zeikus, J.G, Laivenieks, M, Delbaere, L.T. | Deposit date: | 2005-02-16 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of Anaerobiospirillum succiniciproducens PEP carboxykinase reveals an important active site loop. Int.J.Biochem.Cell Biol., 37, 2005
|
|
1XT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xt5 by Molmil](/molmil-images/mine/1xt5) | Crystal Structure of VCBP3, domain 1, from Branchiostoma floridae | Descriptor: | SULFATE ION, variable region-containing chitin-binding protein 3 | Authors: | Hernandez Prada, J.A, Haire, R.N, Cannon, J.P, Allaire, M, Jakoncic, J, Stojanoff, V, Litman, G.W, Ostrov, D.A. | Deposit date: | 2004-10-21 | Release date: | 2005-10-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Ancient evolutionary origin of diversified variable regions demonstrated by crystal structures of an immune-type receptor in amphioxus. Nat.Immunol., 7, 2006
|
|
3C05
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c05 by Molmil](/molmil-images/mine/3c05) | Crystal structure of Acostatin from Agkistrodon Contortrix Contortrix | Descriptor: | Disintegrin acostatin alpha, Disintegrin acostatin-beta, SULFATE ION | Authors: | Moiseeva, N, Bau, R, Allaire, M. | Deposit date: | 2008-01-18 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of acostatin, a dimeric disintegrin from southern copperhead
(Agkistrodon contortrix contortrix) at 1.7 A resolution Acta Crystallogr.,Sect.D, 64, 2008
|
|
2GRX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2grx by Molmil](/molmil-images/mine/2grx) | Crystal structure of TonB in complex with FhuA, E. coli outer membrane receptor for ferrichrome | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-4)-[L-glycero-alpha-D-manno-heptopyranose-(1-5)]3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose-(1-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose, ... | Authors: | Pawelek, P.D, Allaire, M, Coulton, J.W. | Deposit date: | 2006-04-25 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of TonB in complex with FhuA, E. coli outer membrane receptor. Science, 312, 2006
|
|
1PX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1px8 by Molmil](/molmil-images/mine/1px8) | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase | Descriptor: | Beta-xylosidase, beta-D-xylopyranose | Authors: | Yang, J.K, Yoon, H.J, Ahn, H.J, Il Lee, B, Pedelacq, J.D, Liong, E.C, Berendzen, J, Laivenieks, M, Vieille, C, Zeikus, G.J, Vocadlo, D.J, Withers, S.G, Suh, S.W. | Deposit date: | 2003-07-03 | Release date: | 2003-12-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase. J.Mol.Biol., 335, 2004
|
|
3V6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v6e by Molmil](/molmil-images/mine/3v6e) | Crystal Structure of USP2 and a mutant form of Ubiquitin | Descriptor: | CHLORIDE ION, GLYCEROL, Ubiquitin, ... | Authors: | Neculai, M, Ernst, A, Sidhu, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-19 | Release date: | 2012-12-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A strategy for modulation of enzymes in the ubiquitin system. Science, 339, 2013
|
|
5T2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t2u by Molmil](/molmil-images/mine/5t2u) | short chain dehydrogenase/reductase family protein | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, short chain dehydrogenase/reductase family protein | Authors: | Mickael, B, Van Wyk, N, Baneres-Roquet, F, Yann, G, Laurent, K. | Deposit date: | 2016-08-24 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Binding of NADP(+) triggers an open-to-closed transition in a mycobacterial FabG beta-ketoacyl-ACP reductase. Biochem. J., 474, 2017
|
|
2N1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n1u by Molmil](/molmil-images/mine/2n1u) | Structure of SAP30L corepressor protein | Descriptor: | Histone deacetylase complex subunit SAP30L, ZINC ION | Authors: | Tossavainen, H, Permi, P. | Deposit date: | 2015-04-23 | Release date: | 2015-11-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Redox-dependent disulfide bond formation in SAP30L corepressor protein: Implications for structure and function. Protein Sci., 25, 2016
|
|
6JRK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jrk by Molmil](/molmil-images/mine/6jrk) | The structure of co-crystals of 8r-B-EGFR WT complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
|
|
6JRJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jrj by Molmil](/molmil-images/mine/6jrj) | The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2019-04-04 | Release date: | 2020-04-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.943 Å) | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem., 62, 2019
|
|
3FKT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fkt by Molmil](/molmil-images/mine/3fkt) | |
7VRE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vre by Molmil](/molmil-images/mine/7vre) | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
|
|
7VRA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vra by Molmil](/molmil-images/mine/7vra) | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
|
|
6CCY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ccy by Molmil](/molmil-images/mine/6ccy) | Crystal structure of Akt1 in complex with a selective inhibitor | Descriptor: | (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one, RAC-alpha serine/threonine-protein kinase,PIFtide | Authors: | Wang, Y, Stout, S. | Deposit date: | 2018-02-07 | Release date: | 2018-05-02 | Last modified: | 2018-05-16 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of chiral dihydropyridopyrimidinones as potent, selective and orally bioavailable inhibitors of AKT. Bioorg. Med. Chem. Lett., 28, 2018
|
|
7ER2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7er2 by Molmil](/molmil-images/mine/7er2) | Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 | Descriptor: | 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2021-05-05 | Release date: | 2022-04-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.662 Å) | Cite: | Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR T790M/C797S Mutants. Acs Med.Chem.Lett., 13, 2022
|
|
5OSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5osg by Molmil](/molmil-images/mine/5osg) | Structure of KSRP in context of Leishmania donovani 80S | Descriptor: | 18S rRNA, 40S ribosomal protein S6, RNA binding protein, ... | Authors: | Brito Querido, J, Mancera-Martinez, E, Vicens, Q, Bochler, A, Chicher, J, Simonetti, A, Hashem, Y. | Deposit date: | 2017-08-17 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The cryo-EM Structure of a Novel 40S Kinetoplastid-Specific Ribosomal Protein. Structure, 25, 2017
|
|
2IKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iko by Molmil](/molmil-images/mine/2iko) | Crystal Structure of Human Renin Complexed with Inhibitor | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | Authors: | Mochalkin, I. | Deposit date: | 2006-10-02 | Release date: | 2006-11-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
|
|
2IL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2il2 by Molmil](/molmil-images/mine/2il2) | Crystal Structure of Human Renin Complexed with Inhibitor | Descriptor: | CITRIC ACID, N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE, Renin | Authors: | Mochalkin, I. | Deposit date: | 2006-10-02 | Release date: | 2006-12-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
|
|
2IKU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iku by Molmil](/molmil-images/mine/2iku) | Crystal Structure of Human Renin Complexed with Inhibitors | Descriptor: | 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE, Renin | Authors: | Mochalkin, I. | Deposit date: | 2006-10-02 | Release date: | 2006-12-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
|
|
3NI0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ni0 by Molmil](/molmil-images/mine/3ni0) | Crystal Structure of Mouse BST-2/Tetherin Ectodomain | Descriptor: | Bone marrow stromal antigen 2, ISOPROPYL ALCOHOL | Authors: | Scheaffer, S.M, Brett, T.J. | Deposit date: | 2010-06-14 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Structural and Biophysical Analysis of BST-2/Tetherin Ectodomains Reveals an Evolutionary Conserved Design to Inhibit Virus Release. J.Biol.Chem., 286, 2011
|
|
6YNQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynq by Molmil](/molmil-images/mine/6ynq) | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | Descriptor: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-04-14 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
|
|
6YVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yvf by Molmil](/molmil-images/mine/6yvf) | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-04-28 | Release date: | 2020-05-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
|
|
7AHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aha by Molmil](/molmil-images/mine/7aha) | Structure of SARS-CoV-2 Main Protease bound to Maleate. | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Boger, J, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-09-24 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
|
|
7AGA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aga by Molmil](/molmil-images/mine/7aga) | Structure of SARS-CoV-2 Main Protease bound to AT7519 | Descriptor: | 3C-like proteinase, 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, CHLORIDE ION, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Boger, J, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-09-22 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
|
|