8IFP
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![BU of 8ifp by Molmil](/molmil-images/mine/8ifp) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFT
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![BU of 8ift by Molmil](/molmil-images/mine/8ift) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFR
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![BU of 8ifr by Molmil](/molmil-images/mine/8ifr) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGX
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![BU of 8igx by Molmil](/molmil-images/mine/8igx) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGY
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![BU of 8igy by Molmil](/molmil-images/mine/8igy) | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | 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: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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5C90
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![BU of 5c90 by Molmil](/molmil-images/mine/5c90) | Staphylococcus aureus ClpP mutant - Y63A | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit | Authors: | Ye, F, Liu, H, Zhang, J, Gan, J, Yang, C.-G. | Deposit date: | 2015-06-26 | Release date: | 2016-05-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure Acs Chem.Biol., 11, 2016
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6BOZ
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![BU of 6boz by Molmil](/molmil-images/mine/6boz) | Structure of human SETD8 in complex with covalent inhibitor MS4138 | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide, N-lysine methyltransferase KMT5A | Authors: | Babault, N, Anqi, M, Jin, J. | Deposit date: | 2017-11-21 | Release date: | 2019-05-01 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8. Elife, 8, 2019
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4P6W
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![BU of 4p6w by Molmil](/molmil-images/mine/4p6w) | Crystal Structure of mometasone furoate-bound glucocorticoid receptor ligand binding domain | Descriptor: | Glucocorticoid receptor, MOMETASONE FUROATE, Nuclear receptor coactivator 2 | Authors: | He, Y, Zhou, X.E, Tolbert, W.D, Powell, K, Melcher, K, Xu, H.E. | Deposit date: | 2014-03-25 | Release date: | 2014-04-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structures and mechanism for the design of highly potent glucocorticoids. Cell Res., 24, 2014
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7XRY
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![BU of 7xry by Molmil](/molmil-images/mine/7xry) | Crystal structure of MERS main protease in complex with inhibitor YH-53 | Descriptor: | N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ORF1a | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Li, J, Zhang, J. | Deposit date: | 2022-05-12 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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7XRS
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![BU of 7xrs by Molmil](/molmil-images/mine/7xrs) | Crystal structure of SARS-Cov-2 main protease in complex with inhibitor YH-53 | Descriptor: | N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1a | Authors: | Zhou, X.L, Zhong, F.L, Lin, C, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-05-11 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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7YGQ
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![BU of 7ygq by Molmil](/molmil-images/mine/7ygq) | Crystal structure of SARS main protease in complex with inhibitor YH-53 | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-07-12 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor. Viruses, 14, 2022
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4P6X
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![BU of 4p6x by Molmil](/molmil-images/mine/4p6x) | Crystal Structure of cortisol-bound glucocorticoid receptor ligand binding domain | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, Glucocorticoid receptor, Nuclear receptor coactivator 2 | Authors: | He, Y, Zhou, X.E, Tolbert, W.D, Powell, K, Melcher, K, Xu, H.E. | Deposit date: | 2014-03-25 | Release date: | 2014-04-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures and mechanism for the design of highly potent glucocorticoids. Cell Res., 24, 2014
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5BTU
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![BU of 5btu by Molmil](/molmil-images/mine/5btu) | |
5BU3
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![BU of 5bu3 by Molmil](/molmil-images/mine/5bu3) | Crystal Structure of Diels-Alderase PyrI4 in complex with its product | Descriptor: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione, GLYCEROL, PyrI4 | Authors: | Pan, L, Guo, Y, Liu, J. | Deposit date: | 2015-06-03 | Release date: | 2016-02-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4 Cell Chem Biol, 23, 2016
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8TH4
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![BU of 8th4 by Molmil](/molmil-images/mine/8th4) | |
8TH3
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![BU of 8th3 by Molmil](/molmil-images/mine/8th3) | |
5GON
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![BU of 5gon by Molmil](/molmil-images/mine/5gon) | Structures of a beta-lactam bridged analogue in complex with tubulin | Descriptor: | (3R,4R)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Zhou, L, Liu, Y, Cheng, L, Wang, Y. | Deposit date: | 2016-07-28 | Release date: | 2017-03-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Potent Antitumor Activities and Structure Basis of the Chiral beta-Lactam Bridged Analogue of Combretastatin A-4 Binding to Tubulin. J. Med. Chem., 59, 2016
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4EMP
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![BU of 4emp by Molmil](/molmil-images/mine/4emp) | Crystal structure of the mutant of ClpP E137A from Staphylococcus aureus | Descriptor: | ATP-dependent Clp protease proteolytic subunit | Authors: | Ye, F, Zhang, J, Liu, H, Luo, C, Yang, C.-G. | Deposit date: | 2012-04-12 | Release date: | 2013-04-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Helix unfolding/refolding characterizes the functional dynamics of Staphylococcus aureus Clp protease J.Biol.Chem., 288, 2013
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4HBL
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![BU of 4hbl by Molmil](/molmil-images/mine/4hbl) | Crystal structure of AbfR of Staphylococcus epidermidis | Descriptor: | Transcriptional regulator, MarR family | Authors: | Liu, X, Sun, X, Gan, J, Lan, L, Yang, C.-G. | Deposit date: | 2012-09-28 | Release date: | 2013-01-02 | Last modified: | 2013-02-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Oxidation-sensing Regulator AbfR Regulates Oxidative Stress Responses, Bacterial Aggregation, and Biofilm Formation in Staphylococcus epidermidis. J.Biol.Chem., 288, 2013
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3OZJ
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![BU of 3ozj by Molmil](/molmil-images/mine/3ozj) | Crystal structure of human retinoic X receptor alpha complexed with bigelovin and coactivator SRC-1 | Descriptor: | (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate, Retinoic acid receptor RXR-alpha, SRC-1, ... | Authors: | Zhang, H, Li, L, Chen, L, Hu, L, Shen, X. | Deposit date: | 2010-09-25 | Release date: | 2011-02-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure basis of bigelovin as a selective RXR agonist with a distinct binding mode J.Mol.Biol., 407, 2011
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4EMM
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![BU of 4emm by Molmil](/molmil-images/mine/4emm) | |
8HDO
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![BU of 8hdo by Molmil](/molmil-images/mine/8hdo) | Structure of A2BR bound to synthetic agonists BAY 60-6583 | Descriptor: | 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide, Adenosine A2b receptor, CHOLESTEROL, ... | Authors: | Cai, H, Xu, Y, Xu, H.E, Jiang, Y. | Deposit date: | 2022-11-05 | Release date: | 2023-01-18 | Method: | ELECTRON MICROSCOPY (2.87 Å) | Cite: | Structures of adenosine receptor A 2B R bound to endogenous and synthetic agonists. Cell Discov, 8, 2022
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8HDP
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![BU of 8hdp by Molmil](/molmil-images/mine/8hdp) | Structure of A2BR bound to endogenous agonists adenosine | Descriptor: | ADENOSINE, Adenosine A2b receptor, CHOLESTEROL, ... | Authors: | Cai, H, Xu, Y, Xu, H.E, Jiang, Y. | Deposit date: | 2022-11-05 | Release date: | 2023-01-18 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structures of adenosine receptor A 2B R bound to endogenous and synthetic agonists. Cell Discov, 8, 2022
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6IEK
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![BU of 6iek by Molmil](/molmil-images/mine/6iek) | Structure of RVFV Gn and human monoclonal antibody R12 | Descriptor: | Heavy chain of Fab R12, Light chain of Fab R12, NSmGnGc | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | Deposit date: | 2018-09-14 | Release date: | 2019-04-10 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus. Nat Microbiol, 4, 2019
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6IEB
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![BU of 6ieb by Molmil](/molmil-images/mine/6ieb) | Structure of RVFV Gn and human monoclonal antibody R15 | Descriptor: | NSmGnGc, R15 H chain, R15 L chain | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | Deposit date: | 2018-09-13 | Release date: | 2019-04-10 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (2.409 Å) | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus. Nat Microbiol, 4, 2019
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