6DWK
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![BU of 6dwk by Molmil](/molmil-images/mine/6dwk) | SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine, ... | 著者 | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | 登録日 | 2018-06-26 | 公開日 | 2018-10-10 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DEV
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![BU of 6dev by Molmil](/molmil-images/mine/6dev) | Human caspase-6 E35K | 分子名称: | Caspase-6 | 著者 | Tubeleviciute-Aydin, A, Beautrait, A, Lynham, J, Sharma, G, Gorelik, A, Deny, L.J, Soya, N, Lukacs, G.L, Nagar, B, Marinier, A, LeBlanc, A.C. | 登録日 | 2018-05-13 | 公開日 | 2019-03-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.348 Å) | 主引用文献 | Identification of Allosteric Inhibitors against Active Caspase-6. Sci Rep, 9, 2019
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2QI6
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![BU of 2qi6 by Molmil](/molmil-images/mine/2qi6) | Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease | 分子名称: | N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE, PHOSPHATE ION, Protease | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QI7
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![BU of 2qi7 by Molmil](/molmil-images/mine/2qi7) | Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease | 分子名称: | ACETATE ION, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE, PHOSPHATE ION, ... | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QI4
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![BU of 2qi4 by Molmil](/molmil-images/mine/2qi4) | Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease | 分子名称: | ACETATE ION, N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE, PHOSPHATE ION, ... | 著者 | Nalam, M.N.L, Schiffer, C.A. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2OU0
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2OZR
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![BU of 2ozr by Molmil](/molmil-images/mine/2ozr) | MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid | 分子名称: | 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | 著者 | Johnson, A.R, Pavlovsky, A.G, Ortwine, D.F, Prior, F, Man, C.-F, Bornemeier, D.A, Banotai, C.A, Mueller, W.T, McConnell, P, Yan, C.H, Baragi, V, Lesch, C, Roark, W.H, Lie, J.J, Fasquelle, V, Wilson, M, Robertson, D, Datta, K, Guzman, R, Han, H.-K, Dyer, R.D. | 登録日 | 2007-02-27 | 公開日 | 2007-07-24 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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2QI3
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![BU of 2qi3 by Molmil](/molmil-images/mine/2qi3) | Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | 分子名称: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | 著者 | Nalam, M.N.L, Schiffer, C.A. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QI5
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![BU of 2qi5 by Molmil](/molmil-images/mine/2qi5) | Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease | 分子名称: | N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE, PHOSPHATE ION, Protease | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2ANV
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![BU of 2anv by Molmil](/molmil-images/mine/2anv) | crystal structure of P22 lysozyme mutant L86M | 分子名称: | CHLORIDE ION, IODIDE ION, Lysozyme, ... | 著者 | Mooers, B.H, Matthews, B.W. | 登録日 | 2005-08-11 | 公開日 | 2006-02-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | Extension to 2268 atoms of direct methods in the ab initio determination of the unknown structure of bacteriophage P22 lysozyme. Acta Crystallogr.,Sect.D, 62, 2006
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2ANX
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2QI1
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![BU of 2qi1 by Molmil](/molmil-images/mine/2qi1) | Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease | 分子名称: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QS3
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![BU of 2qs3 by Molmil](/molmil-images/mine/2qs3) | Crystal structure of the GluR5 ligand binding core dimer in complex with UBP316 at 1.76 Angstroms resolution | 分子名称: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid, CHLORIDE ION, Glutamate receptor, ... | 著者 | Alushin, G.M, Jane, D.E, Mayer, M.L. | 登録日 | 2007-07-30 | 公開日 | 2008-08-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | ACET is a highly potent and specific kainate receptor antagonist: characterisation and effects on hippocampal mossy fibre function. Neuropharmacology, 56, 2009
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2QHZ
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![BU of 2qhz by Molmil](/molmil-images/mine/2qhz) | Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | 分子名称: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QHY
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![BU of 2qhy by Molmil](/molmil-images/mine/2qhy) | Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | 分子名称: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ... | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QI0
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5S9S
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![BU of 5s9s by Molmil](/molmil-images/mine/5s9s) | |
5SA2
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![BU of 5sa2 by Molmil](/molmil-images/mine/5sa2) | |
5S9V
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5S9X
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![BU of 5s9x by Molmil](/molmil-images/mine/5s9x) | PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1899842917 | 分子名称: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, BROMIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Fiorillo, A, Ilari, A. | 登録日 | 2021-05-18 | 公開日 | 2022-06-15 | 最終更新日 | 2023-03-01 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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5SA0
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![BU of 5sa0 by Molmil](/molmil-images/mine/5sa0) | PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1506050651 | 分子名称: | (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide, BROMIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Fiorillo, A, Ilari, A. | 登録日 | 2021-05-18 | 公開日 | 2022-06-15 | 最終更新日 | 2023-03-01 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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5SA3
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5S9U
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5S9W
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![BU of 5s9w by Molmil](/molmil-images/mine/5s9w) | |
5SA1
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![BU of 5sa1 by Molmil](/molmil-images/mine/5sa1) | |