8BCK
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8BC5
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8BBT
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8BCL
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5N20
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![BU of 5n20 by Molmil](/molmil-images/mine/5n20) | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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8CIS
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![BU of 8cis by Molmil](/molmil-images/mine/8cis) | The FERM domain of human moesin with two bound peptides identified by phage display | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, C3P, ... | Authors: | Bradshaw, W.J, Katis, V.L, Leisner, T.M, Fairhead, M, Bountra, C, von Delft, F, Pearce, K.H, Brennan, P.E. | Deposit date: | 2023-02-10 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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8CIU
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![BU of 8ciu by Molmil](/molmil-images/mine/8ciu) | The FERM domain of human moesin mutant H288A | Descriptor: | Moesin | Authors: | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-02-10 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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8CIT
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![BU of 8cit by Molmil](/molmil-images/mine/8cit) | The FERM domain of human moesin mutant L281R | Descriptor: | Moesin | Authors: | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-02-10 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.536 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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8CIR
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![BU of 8cir by Molmil](/molmil-images/mine/8cir) | The FERM domain of human moesin with a bound peptide identified by phage display | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | Authors: | Bradshaw, W.J, Katis, V.L, Leisner, T.M, Fairhead, M, Bountra, C, von Delft, F, Pearce, K.H, Brennan, P.E. | Deposit date: | 2023-02-10 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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5N1V
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![BU of 5n1v by Molmil](/molmil-images/mine/5n1v) | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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8CIE
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![BU of 8cie by Molmil](/molmil-images/mine/8cie) | Crystal structure of the human CDKL5 kinase domain with compound YL-354 | Descriptor: | 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide, Cyclin-dependent kinase-like 5, SULFATE ION | Authors: | Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N. | Deposit date: | 2023-02-09 | Release date: | 2023-06-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective. Acs Chem Neurosci, 14, 2023
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8C9N
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![BU of 8c9n by Molmil](/molmil-images/mine/8c9n) | MiniCoV-ADDomer, a SARS-CoV-2 epitope presenting viral like particle | Descriptor: | Penton protein | Authors: | Bufton, J.C, Capin, J, Boruku, U, Garzoni, F, Schaffitzel, C, Berger, I. | Deposit date: | 2023-01-23 | Release date: | 2023-12-06 | Last modified: | 2023-12-20 | Method: | ELECTRON MICROSCOPY (2.36 Å) | Cite: | In vitro generated antibodies guide thermostable ADDomer nanoparticle design for nasal vaccination and passive immunization against SARS-CoV-2. Antib Ther, 6, 2023
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8CZU
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![BU of 8czu by Molmil](/molmil-images/mine/8czu) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | Descriptor: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZV
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![BU of 8czv by Molmil](/molmil-images/mine/8czv) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZT
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![BU of 8czt by Molmil](/molmil-images/mine/8czt) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZX
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![BU of 8czx by Molmil](/molmil-images/mine/8czx) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZW
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![BU of 8czw by Molmil](/molmil-images/mine/8czw) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8DGY
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![BU of 8dgy by Molmil](/molmil-images/mine/8dgy) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | Descriptor: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-06-24 | Release date: | 2022-07-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8D9C
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![BU of 8d9c by Molmil](/molmil-images/mine/8d9c) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 10 | Descriptor: | 2,3,4,5,6-pentafluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | Authors: | Watson, P.R, Christianson, D.W. | Deposit date: | 2022-06-09 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6. Biochemistry, 61, 2022
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8D99
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![BU of 8d99 by Molmil](/molmil-images/mine/8d99) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 7 | Descriptor: | 2,3,6-trifluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | Authors: | Watson, P.R, Christianson, D.W. | Deposit date: | 2022-06-09 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6. Biochemistry, 61, 2022
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8D9B
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![BU of 8d9b by Molmil](/molmil-images/mine/8d9b) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 9 | Descriptor: | 2,3,5,6-tetrafluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | Authors: | Watson, P.R, Christianson, D.W. | Deposit date: | 2022-06-09 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6. Biochemistry, 61, 2022
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8D9A
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![BU of 8d9a by Molmil](/molmil-images/mine/8d9a) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 8 | Descriptor: | 2,3,5-trifluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | Authors: | Watson, P.R, Christianson, D.W. | Deposit date: | 2022-06-09 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6. Biochemistry, 61, 2022
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8D98
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5NVG
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![BU of 5nvg by Molmil](/molmil-images/mine/5nvg) | Thr12 Phosphorylated Ubiquitin | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, Polyubiquitin-B | Authors: | Huguenin-Dezot, N. | Deposit date: | 2017-05-04 | Release date: | 2017-05-31 | Last modified: | 2017-09-13 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Biosynthesis and genetic encoding of phosphothreonine through parallel selection and deep sequencing. Nat. Methods, 14, 2017
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5MEV
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![BU of 5mev by Molmil](/molmil-images/mine/5mev) | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Hargreaves, D. | Deposit date: | 2016-11-16 | Release date: | 2017-01-18 | Last modified: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett., 8, 2017
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