8E1A
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![BU of 8e1a by Molmil](/molmil-images/mine/8e1a) | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | Authors: | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2022-08-10 | Release date: | 2022-09-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells, 11, 2022
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4HLW
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![BU of 4hlw by Molmil](/molmil-images/mine/4hlw) | Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzoimidazole derivatives. | Descriptor: | 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole, Androgen receptor, GLYCEROL, ... | Authors: | Ravi, S.N.M, Leblanc, E, Axerio-Cilies, P, Labriere, C, Frewin, K, Hassona, M.D.H, Lack, N.A, Han, F.Q, Guns, E.S, Young, R, Ban, F, Rennie, P.S, Cherkasov, A. | Deposit date: | 2012-10-17 | Release date: | 2013-01-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeting the Binding Function 3 (BF3) Site of the Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole Derivatives. J.Med.Chem., 56, 2013
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1N57
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![BU of 1n57 by Molmil](/molmil-images/mine/1n57) | Crystal Structure of Chaperone Hsp31 | Descriptor: | Chaperone Hsp31, MAGNESIUM ION | Authors: | Quigley, P.M, Korotkov, K, Baneyx, F, Hol, W.G.J. | Deposit date: | 2002-11-04 | Release date: | 2003-03-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The 1.6A Crystal Structure of the Class of Chaperone Represented by
Escherichia coli Hsp31 Reveals a Putative Catalytic Triad Proc.Natl.Acad.Sci.USA, 100, 2003
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2XM8
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![BU of 2xm8 by Molmil](/molmil-images/mine/2xm8) | Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 | Descriptor: | 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Caldwell, J.J, Welsh, E.J, Matijssen, C, Anderson, V.E, Antoni, L, Boxall, K, Urban, F, Hayes, A, Raynaud, F.I, Rigoreau, L.J, Raynham, T, Aherne, G.W, Pearl, L.H, Oliver, A.W, Garrett, M.D, Collins, I. | Deposit date: | 2010-07-26 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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2XM9
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![BU of 2xm9 by Molmil](/molmil-images/mine/2xm9) | Structure of a small molecule inhibitor with the kinase domain of Chk2 | Descriptor: | 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Caldwell, J.J, Welsh, E.J, Matijssen, C, Anderson, V.E, Antoni, L, Boxall, K, Urban, F, Hayes, A, Raynaud, F.I, Rigoreau, L.J, Raynham, T, Aherne, G.W, Pearl, L.H, Oliver, A.W, Garrett, M.D, Collins, I. | Deposit date: | 2010-07-26 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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1PV2
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![BU of 1pv2 by Molmil](/molmil-images/mine/1pv2) | |
2BJH
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![BU of 2bjh by Molmil](/molmil-images/mine/2bjh) | Crystal Structure Of S133A AnFaeA-ferulic acid complex | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | Authors: | Faulds, C.B, Molina, R, Gonzalez, R, Husband, F, Juge, N, Sanz-Aparicio, J, Hermoso, J.A. | Deposit date: | 2005-02-02 | Release date: | 2005-09-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Probing the Determinants of Substrate Specificity of a Feruloyl Esterase, Anfaea, from Aspergillus Niger FEBS J., 272, 2005
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8SXR
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![BU of 8sxr by Molmil](/molmil-images/mine/8sxr) | Crystal structure of SARS-CoV-2 Mpro with C5a | Descriptor: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | Authors: | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | Deposit date: | 2023-05-23 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.114 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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6DLG
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![BU of 6dlg by Molmil](/molmil-images/mine/6dlg) | Crystal structure of a SHIP1 surface entropy reduction mutant | Descriptor: | ISOPROPYL ALCOHOL, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Gardill, B.R, Cheung, S.T, Mui, A.L, Van Petegem, F. | Deposit date: | 2018-06-01 | Release date: | 2019-06-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Interleukin-10 and Small Molecule SHIP1 Allosteric Regulators Trigger Anti-Inflammatory Effects Through SHIP1/STAT3 Complexes Biorxiv, 2020
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8CZ7
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![BU of 8cz7 by Molmil](/molmil-images/mine/8cz7) | Crystal structure of SARS-CoV-2 Mpro with compound C2 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CYZ
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![BU of 8cyz by Molmil](/molmil-images/mine/8cyz) | Crystal structure of SARS-CoV-2 Mpro with compound C4 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CYU
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![BU of 8cyu by Molmil](/molmil-images/mine/8cyu) | Crystal structure of SARS-CoV-2 Mpro with compound C5 | Descriptor: | 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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8CZ4
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![BU of 8cz4 by Molmil](/molmil-images/mine/8cz4) | Crystal structure of SARS-CoV-2 Mpro with compound C3 | Descriptor: | 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide | Authors: | Worrall, L.J, Lee, J, Strynadka, N.C.J. | Deposit date: | 2022-05-24 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants. Emerg Microbes Infect, 12, 2023
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7KHP
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![BU of 7khp by Molmil](/molmil-images/mine/7khp) | Acyl-enzyme intermediate structure of SARS-CoV-2 Mpro in complex with its C-terminal autoprocessing sequence. | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Lee, J, Worrall, L.J, Paetzel, M, Strynadka, N.C.J. | Deposit date: | 2020-10-21 | Release date: | 2020-10-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site. Nat Commun, 11, 2020
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7JOY
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![BU of 7joy by Molmil](/molmil-images/mine/7joy) | |
7JP1
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![BU of 7jp1 by Molmil](/molmil-images/mine/7jp1) | |
6DV5
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![BU of 6dv5 by Molmil](/molmil-images/mine/6dv5) | |
7U0M
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![BU of 7u0m by Molmil](/molmil-images/mine/7u0m) | |
6IYI
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![BU of 6iyi by Molmil](/molmil-images/mine/6iyi) | |
6IYH
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6T8D
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![BU of 6t8d by Molmil](/molmil-images/mine/6t8d) | The cytotoxin MakB from Vibrio cholerae | Descriptor: | MakB, SULFATE ION | Authors: | Persson, K, Nagampalli, R. | Deposit date: | 2019-10-24 | Release date: | 2020-11-18 | Last modified: | 2021-12-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A tripartite cytolytic toxin formed by Vibrio cholerae proteins with flagellum-facilitated secretion. Proc.Natl.Acad.Sci.USA, 118, 2021
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6TAO
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![BU of 6tao by Molmil](/molmil-images/mine/6tao) | The cytotoxin MakE from Vibrio cholerae | Descriptor: | NICKEL (II) ION, Non-hemolytic enterotoxin lytic component L1, SULFATE ION | Authors: | Persson, K, Nagampalli, R, Heidler, T, Wai, S.N. | Deposit date: | 2019-10-30 | Release date: | 2020-11-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A tripartite cytolytic toxin formed by Vibrio cholerae proteins with flagellum-facilitated secretion. Proc.Natl.Acad.Sci.USA, 118, 2021
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2B5Z
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![BU of 2b5z by Molmil](/molmil-images/mine/2b5z) | Hen lysozyme chemically glycosylated | Descriptor: | (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol, AZIDE ION, GLYCEROL, ... | Authors: | Lopez-Jaramillo, F.J, Perez-Balderas, F, Hernandez-Mateo, F, Santoyo-Gonzalez, F. | Deposit date: | 2005-09-29 | Release date: | 2006-10-03 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Production, crystallization and X-ray characterization of chemically glycosylated hen egg-white lysozyme. Acta Crystallogr.,Sect.F, 61, 2005
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7U0O
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![BU of 7u0o by Molmil](/molmil-images/mine/7u0o) | |
8C89
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![BU of 8c89 by Molmil](/molmil-images/mine/8c89) | SARS-CoV-2 spike in complex with the 17T2 neutralizing antibody Fab fragment (local refinement of RBD and Fab) | Descriptor: | 17T2 Fab heavy chain, 17T2 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Modrego, A, Carlero, D, Bueno-Carrasco, M.T, Santiago, C, Carolis, C, Arranz, R, Blanco, J, Magri, G. | Deposit date: | 2023-01-19 | Release date: | 2024-01-10 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (4.41 Å) | Cite: | A monoclonal antibody targeting a large surface of the receptor binding motif shows pan-neutralizing SARS-CoV-2 activity. Nat Commun, 15, 2024
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