2PE2
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8GQC
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![BU of 8gqc by Molmil](/molmil-images/mine/8gqc) | Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.35 angstrom resolution) | Descriptor: | Papain-like protease nsp3 | Authors: | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | Deposit date: | 2022-08-30 | Release date: | 2023-07-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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7SD5
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![BU of 7sd5 by Molmil](/molmil-images/mine/7sd5) | Crystallographic structure of neutralizing antibody 10-40 in complex with SARS-CoV-2 spike receptor binding domain | Descriptor: | 10-40 Heavy chain, 10-40 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Reddem, E.R, Casner, R.G, Shapiro, L. | Deposit date: | 2021-09-29 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | An antibody class with a common CDRH3 motif broadly neutralizes sarbecoviruses. Sci Transl Med, 14, 2022
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7SI2
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7TTX
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7TTM
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7TTY
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8GQU
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![BU of 8gqu by Molmil](/molmil-images/mine/8gqu) | AK-42 inhibitor binding human ClC-2 TMD | Descriptor: | 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid, Chloride channel protein 2 | Authors: | Wang, L. | Deposit date: | 2022-08-30 | Release date: | 2023-07-05 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42. Nat Commun, 14, 2023
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2PE1
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![BU of 2pe1 by Molmil](/molmil-images/mine/2pe1) | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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2PE0
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![BU of 2pe0 by Molmil](/molmil-images/mine/2pe0) | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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1Z5M
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7END
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7EN9
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![BU of 7en9 by Molmil](/molmil-images/mine/7en9) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | Descriptor: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7EN8
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![BU of 7en8 by Molmil](/molmil-images/mine/7en8) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | Descriptor: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7ENE
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4O08
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4NZZ
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6M3C
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![BU of 6m3c by Molmil](/molmil-images/mine/6m3c) | hAPC-h1573 Fab complex | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | Deposit date: | 2020-03-03 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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6M3B
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![BU of 6m3b by Molmil](/molmil-images/mine/6m3b) | hAPC-c25k23 Fab complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | Authors: | Wang, X, Li, L, Zhao, X, Egner, U. | Deposit date: | 2020-03-03 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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4I10
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![BU of 4i10 by Molmil](/molmil-images/mine/4i10) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I0D
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4I12
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![BU of 4i12 by Molmil](/molmil-images/mine/4i12) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4I0G
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![BU of 4i0g by Molmil](/molmil-images/mine/4i0g) | Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors | Descriptor: | 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION | Authors: | Yao, N, Brecht, E. | Deposit date: | 2012-11-16 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4HZT
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![BU of 4hzt by Molmil](/molmil-images/mine/4hzt) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION | Authors: | Yao, N, Brecht, E. | Deposit date: | 2012-11-15 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
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![BU of 4i1c by Molmil](/molmil-images/mine/4i1c) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-20 | Release date: | 2013-03-06 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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