4HYH
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![BU of 4hyh by Molmil](/molmil-images/mine/4hyh) | X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain | Descriptor: | 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2012-11-13 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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3U3E
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7CFD
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![BU of 7cfd by Molmil](/molmil-images/mine/7cfd) | Drosophila melanogaster Krimper eTud2-AubR15me2 complex | Descriptor: | FI20010p1, Protein aubergine | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (2.704 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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7CFB
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![BU of 7cfb by Molmil](/molmil-images/mine/7cfb) | Drosophila melanogaster Krimper eTud1 apo structure | Descriptor: | FI20010p1, SULFATE ION | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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7CFC
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![BU of 7cfc by Molmil](/molmil-images/mine/7cfc) | Drosophila melanogaster Krimper eTud1-Ago3 complex | Descriptor: | FI20010p1, Protein argonaute-3 | Authors: | Hu, H, Li, S. | Deposit date: | 2020-06-25 | Release date: | 2021-06-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Binding of guide piRNA triggers methylation of the unstructured N-terminal region of Aub leading to assembly of the piRNA amplification complex. Nat Commun, 12, 2021
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6E6J
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![BU of 6e6j by Molmil](/molmil-images/mine/6e6j) | BRD2_Bromodomain2 complex with inhibitor 744 | Descriptor: | Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | Deposit date: | 2018-07-25 | Release date: | 2019-07-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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6R8X
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6OVC
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![BU of 6ovc by Molmil](/molmil-images/mine/6ovc) | hMcl1 inhibitor complex | Descriptor: | (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Poppe, L. | Deposit date: | 2019-05-07 | Release date: | 2019-05-22 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies. Cancer Discov, 8, 2018
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5W1S
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5W1T
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5WSU
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![BU of 5wsu by Molmil](/molmil-images/mine/5wsu) | Crystal structure of Myosin VIIa IQ5-SAH in complex with apo-CaM | Descriptor: | Calmodulin, Unconventional myosin-VIIa | Authors: | Li, J, Chen, Y, Deng, Y, Lu, Q, Zhang, M. | Deposit date: | 2016-12-08 | Release date: | 2017-06-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Ca(2+)-Induced Rigidity Change of the Myosin VIIa IQ Motif-Single alpha Helix Lever Arm Extension Structure, 25, 2017
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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1FJ1
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6LZ7
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6LZ3
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6LDZ
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![BU of 6ldz by Molmil](/molmil-images/mine/6ldz) | Crystal structure of Rv0222 from Mycobacterium tuberculosis | Descriptor: | Probable enoyl-CoA hydratase EchA1 (Enoyl hydrase) (Unsaturated acyl-CoA hydratase) (Crotonase) | Authors: | Li, J, Ran, Y.J, Wang, L, Wu, J.H, Ge, B.X, Rao, Z.H. | Deposit date: | 2019-11-23 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Host-mediated ubiquitination of a mycobacterial protein suppresses immunity. Nature, 577, 2020
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6OQY
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![BU of 6oqy by Molmil](/molmil-images/mine/6oqy) | Human LRH-1 bound to the agonist 6N and a fragment of the Tif2 coregulator | Descriptor: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | Authors: | Mays, S.G, Ortlund, E.A. | Deposit date: | 2019-04-29 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design. J.Med.Chem., 62, 2019
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1XWN
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![BU of 1xwn by Molmil](/molmil-images/mine/1xwn) | solution structure of cyclophilin like 1(PPIL1) and insights into its interaction with SKIP | Descriptor: | Peptidyl-prolyl cis-trans isomerase like 1 | Authors: | Xu, C, Xu, Y, Tang, Y, Wu, J, Shi, Y, Huang, Q, Zhang, Q. | Deposit date: | 2004-11-01 | Release date: | 2005-10-18 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of human peptidyl prolyl isomerase like protein 1 and insights into its interaction with SKIP J.Biol.Chem., 281, 2006
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6AGF
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![BU of 6agf by Molmil](/molmil-images/mine/6agf) | Structure of the human voltage-gated sodium channel Nav1.4 in complex with beta1 | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pan, X.J, li, Z.Q, Zhou, Q, Shen, H.Z, Wu, K, Huang, X.S, Chen, J.F, Zhang, J.R, Zhu, X.C, Lei, J.L, Xiong, W, Gong, H.P, Xiao, B.L, Yan, N. | Deposit date: | 2018-08-11 | Release date: | 2018-10-10 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the human voltage-gated sodium channel Nav1.4 in complex with beta 1. Science, 362, 2018
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7CYD
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![BU of 7cyd by Molmil](/molmil-images/mine/7cyd) | Cryo-EM structures of Alphacoronavirus spike glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Song, X, Shi, Y, Ding, W, Liu, Z.J, Peng, G. | Deposit date: | 2020-09-03 | Release date: | 2020-12-23 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.55 Å) | Cite: | Cryo-EM analysis of the HCoV-229E spike glycoprotein reveals dynamic prefusion conformational changes. Nat Commun, 12, 2021
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8IAB
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![BU of 8iab by Molmil](/molmil-images/mine/8iab) | The Arabidopsis CLCa transporter bound with chloride, ATP and PIP2 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Chloride channel protein CLC-a, ... | Authors: | Yang, Z, Zhang, X, Zhang, P. | Deposit date: | 2023-02-08 | Release date: | 2023-08-02 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Molecular mechanism underlying regulation of Arabidopsis CLCa transporter by nucleotides and phospholipids. Nat Commun, 14, 2023
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8IAD
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![BU of 8iad by Molmil](/molmil-images/mine/8iad) | The Arabidopsis CLCa transporter bound with nitrate, ATP and PIP2 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chloride channel protein CLC-a, MAGNESIUM ION, ... | Authors: | Yang, Z, Zhang, X, Zhang, P. | Deposit date: | 2023-02-08 | Release date: | 2023-08-02 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.16 Å) | Cite: | Molecular mechanism underlying regulation of Arabidopsis CLCa transporter by nucleotides and phospholipids. Nat Commun, 14, 2023
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7DNO
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![BU of 7dno by Molmil](/molmil-images/mine/7dno) | Characterization of Peptide Ligands Against WDR5 Isolated Using Phage Display Technique | Descriptor: | CYS-ARG-THR-LEU-PRO-PHE, WD repeat-containing protein 5 | Authors: | Cao, J, Cao, D, Xiong, B, Li, Y, Fan, T. | Deposit date: | 2020-12-10 | Release date: | 2021-02-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Phage-Display Based Discovery and Characterization of Peptide Ligands against WDR5. Molecules, 26, 2021
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8IFQ
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![BU of 8ifq by Molmil](/molmil-images/mine/8ifq) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-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 (1.96 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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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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