6LR9
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![BU of 6lr9 by Molmil](/molmil-images/mine/6lr9) | HSP90 in complex with Debio0932 | Descriptor: | 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine, GLYCEROL, Heat shock protein HSP 90-alpha | Authors: | Cao, H.L. | Deposit date: | 2020-01-15 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.196 Å) | Cite: | Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90 N inhibitor Debio0932. Acta Crystallogr D Struct Biol, 77, 2021
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6LT8
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![BU of 6lt8 by Molmil](/molmil-images/mine/6lt8) | HSP90 in complex with KW-2478 | Descriptor: | 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide, Heat shock protein HSP 90-alpha | Authors: | Cao, H.L. | Deposit date: | 2020-01-21 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.593 Å) | Cite: | Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478. J.Struct.Biol., 213, 2021
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6M1K
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![BU of 6m1k by Molmil](/molmil-images/mine/6m1k) | USP7 in complex with a novel inhibitor | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate | Authors: | Liu, S.J, Zhou, X.Y, Li, M.L, Sun, H.B, Wen, X.A. | Deposit date: | 2020-02-26 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.255 Å) | Cite: | N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies. Eur.J.Med.Chem., 199, 2020
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7CJF
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![BU of 7cjf by Molmil](/molmil-images/mine/7cjf) | Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody heavy chain, ... | Authors: | Guo, Y, Li, X, Zhang, G, Fu, D, Schweizer, L, Zhang, H, Rao, Z. | Deposit date: | 2020-07-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | A SARS-CoV-2 neutralizing antibody with extensive Spike binding coverage and modified for optimal therapeutic outcomes. Nat Commun, 12, 2021
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5ZBG
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![BU of 5zbg by Molmil](/molmil-images/mine/5zbg) | |
7DQZ
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![BU of 7dqz by Molmil](/molmil-images/mine/7dqz) | Crystal structure of SARS 3C-like protease in apo form | Descriptor: | 3C-like proteinase | Authors: | Zhang, Y.T, Gao, H.X, Zhou, H, Zhong, F.L, Hu, X.H, Zhou, X.L, Lin, C, Wang, Q.S, Li, J, Zhang, J. | Deposit date: | 2020-12-24 | Release date: | 2021-09-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus. J.Virol., 96, 2022
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2JV0
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![BU of 2jv0 by Molmil](/molmil-images/mine/2jv0) | SET domain of RIZ1 tumor suppressor (PRDM2) | Descriptor: | PR domain zinc finger protein 2 | Authors: | Briknarova, K. | Deposit date: | 2007-09-10 | Release date: | 2008-01-22 | Last modified: | 2021-10-20 | Method: | SOLUTION NMR | Cite: | Structural studies of the SET domain from RIZ1 tumor suppressor Biochem.Biophys.Res.Commun., 366, 2008
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3UEJ
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![BU of 3uej by Molmil](/molmil-images/mine/3uej) | |
3UGL
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![BU of 3ugl by Molmil](/molmil-images/mine/3ugl) | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta | Descriptor: | PHOSPHATE ION, Proteine kinase C delta type, ZINC ION, ... | Authors: | Shanmugasundararaj, S, Stehle, T, Miller, K.W. | Deposit date: | 2011-11-02 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.357 Å) | Cite: | Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta Biophys.J., 103, 2012
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7EO7
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![BU of 7eo7 by Molmil](/molmil-images/mine/7eo7) | Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin | Descriptor: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase | Authors: | Gao, H.X, Zhang, Y.T, Zhou, X.L, Zhong, F.L, Li, J, Zhang, J. | Deposit date: | 2021-04-21 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.24916625 Å) | Cite: | Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus. J.Virol., 96, 2022
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3UFF
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![BU of 3uff by Molmil](/molmil-images/mine/3uff) | |
7EO8
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![BU of 7eo8 by Molmil](/molmil-images/mine/7eo8) | Crystal structure of SARS coronavirus main protease in complex with an inhibitor Shikonin | Descriptor: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase | Authors: | Zhang, Y.T, Gao, H.X, Zhou, H, Zhong, F.L, Hu, X.H, Zhou, X.L, Lin, C, Wang, Q.S, Li, J, Zhang, J. | Deposit date: | 2021-04-21 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2808516 Å) | Cite: | Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus. J.Virol., 96, 2022
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3UGI
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![BU of 3ugi by Molmil](/molmil-images/mine/3ugi) | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta | Descriptor: | (methoxymethyl)cyclopropane, PHOSPHATE ION, Protein kinase C delta type, ... | Authors: | Shanmugasundararaj, S, Stehle, T, Miller, K.W. | Deposit date: | 2011-11-02 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.361 Å) | Cite: | Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta Biophys.J., 103, 2012
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6LTK
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![BU of 6ltk by Molmil](/molmil-images/mine/6ltk) | HSP90 in complex with SNX-2112 | Descriptor: | 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide, Heat shock protein HSP 90-alpha | Authors: | Cao, H.L. | Deposit date: | 2020-01-22 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.141 Å) | Cite: | Complex Crystal Structure Determination and in vitro Anti-non-small Cell Lung Cancer Activity of Hsp90 N Inhibitor SNX-2112. Front Cell Dev Biol, 9, 2021
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5YX9
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![BU of 5yx9 by Molmil](/molmil-images/mine/5yx9) | |
3UGD
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![BU of 3ugd by Molmil](/molmil-images/mine/3ugd) | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Protein kinase C delta type, ... | Authors: | Shanmugasundararaj, S, Stehle, T, Miller, K.W. | Deposit date: | 2011-11-02 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta Biophys.J., 103, 2012
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2MLB
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![BU of 2mlb by Molmil](/molmil-images/mine/2mlb) | NMR solution structure of a computational designed protein based on template of human erythrocytic ubiquitin | Descriptor: | redesigned ubiquitin | Authors: | Xiong, P, Wang, M, Zhang, J, Chen, Q, Liu, H. | Deposit date: | 2014-02-21 | Release date: | 2014-10-29 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Protein design with a comprehensive statistical energy function and boosted by experimental selection for foldability Nat Commun, 5, 2014
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2MN4
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![BU of 2mn4 by Molmil](/molmil-images/mine/2mn4) | NMR solution structure of a computational designed protein based on structure template 1cy5 | Descriptor: | Computational designed protein based on structure template 1cy5 | Authors: | Xiong, P, Wang, M, Zhang, J, Chen, Q, Liu, H. | Deposit date: | 2014-03-28 | Release date: | 2014-10-29 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Protein design with a comprehensive statistical energy function and boosted by experimental selection for foldability Nat Commun, 5, 2014
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3UEY
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![BU of 3uey by Molmil](/molmil-images/mine/3uey) | |
3VK6
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![BU of 3vk6 by Molmil](/molmil-images/mine/3vk6) | |
6JIP
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![BU of 6jip by Molmil](/molmil-images/mine/6jip) | Crystal structure of Streptococcus pneumoniae SP_0782 (residues 7-79) in complex with single-stranded DNA dT6 | Descriptor: | DNA (5'-D(*TP*TP*TP*TP*T)-3'), PENTAETHYLENE GLYCOL, SP_0782 | Authors: | Fang, X, Lu, G, Li, S, Zhu, J, Yang, Y, Gong, P. | Deposit date: | 2019-02-22 | Release date: | 2019-11-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.659 Å) | Cite: | Structural insight into the length-dependent binding of ssDNA by SP_0782 from Streptococcus pneumoniae, reveals a divergence in the DNA-binding interface of PC4-like proteins. Nucleic Acids Res., 48, 2020
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6J06
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![BU of 6j06 by Molmil](/molmil-images/mine/6j06) | Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP-08 | Descriptor: | (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate, Butyrophilin subfamily 3 member A1, CALCIUM ION, ... | Authors: | Yang, Y.Y, Liu, W.D, Cai, N.N, Chen, C.C, Guo, R.T, Zhang, Y.H. | Deposit date: | 2018-12-21 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation. Immunity, 50, 2019
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7CMV
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![BU of 7cmv by Molmil](/molmil-images/mine/7cmv) | Dopamine Receptor D3R-Gi-PD128907 complex | Descriptor: | (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, P, Huang, S, Mao, C, Krumm, B, Zhou, X, Tan, Y, Huang, X.-P, Liu, Y, Shen, D.-D, Jiang, Y, Yu, X, Jiang, H, Melcher, K, Roth, B, Cheng, X, Zhang, Y, Xu, H. | Deposit date: | 2020-07-29 | Release date: | 2021-03-10 | Last modified: | 2021-04-07 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structures of the human dopamine D3 receptor-G i complexes. Mol.Cell, 81, 2021
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7CMU
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![BU of 7cmu by Molmil](/molmil-images/mine/7cmu) | Dopamine Receptor D3R-Gi-Pramipexole complex | Descriptor: | (6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, P, Huang, S, Mao, C, Krumm, B, Zhou, X, Tan, Y, Huang, X.-P, Liu, Y, Shen, D.-D, Jiang, Y, Yu, X, Jiang, H, Melcher, K, Roth, B, Cheng, X, Zhang, Y, Xu, H. | Deposit date: | 2020-07-29 | Release date: | 2021-03-10 | Last modified: | 2021-04-07 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structures of the human dopamine D3 receptor-G i complexes. Mol.Cell, 81, 2021
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5AIS
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![BU of 5ais by Molmil](/molmil-images/mine/5ais) | Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | Descriptor: | 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide, GLUTATHIONE, HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE, ... | Authors: | Edfeldt, F, Evenas, J, Lepisto, M, Ward, A, Petersen, J, Wissler, L, Rohman, M, Sivars, U, Svensson, K, Perry, M, Feierberg, I, Zhou, X, Hansson, T, Narjes, F. | Deposit date: | 2015-02-17 | Release date: | 2015-06-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of Indole Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase (Hh-Pgds). Bioorg.Med.Chem.Lett., 25, 2015
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