6WKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wki by Molmil](/molmil-images/mine/6wki) | |
4AWQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4awq by Molmil](/molmil-images/mine/4awq) | Complex of HSP90 ATPase domain with tropane derived inhibitors | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | 著者 | Lougheed, J.C, Stout, T.J. | 登録日 | 2012-06-05 | 公開日 | 2012-08-29 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90. Bioorg.Med.Chem.Lett., 22, 2012
|
|
2R3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r3x by Molmil](/molmil-images/mine/2r3x) | Crystal structure of an R15L hGSTA1-1 mutant complexed with S-hexyl-glutathione | 分子名称: | Glutathione S-transferase A1, S-HEXYLGLUTATHIONE | 著者 | Burke, J.P.W.G, Kinsley, N, Sayed, M, Sewell, T, Dirr, H.W. | 登録日 | 2007-08-30 | 公開日 | 2007-12-18 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Arginine 15 stabilizes an S(N)Ar reaction transition state and the binding of anionic ligands at the active site of human glutathione transferase A1-1. Biophys.Chem., 146, 2010
|
|
7QG9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qg9 by Molmil](/molmil-images/mine/7qg9) | Tail tip of siphophage T5 : common core proteins | 分子名称: | Distal tail protein, L-shaped tail fiber protein p132, Minor tail protein, ... | 著者 | Linares, R, Arnaud, C.A, Effantin, G, Darnault, C, Epalle, N, Boeri Erba, E, Schoehn, G, Breyton, C. | 登録日 | 2021-12-07 | 公開日 | 2022-12-21 | 最終更新日 | 2023-07-05 | 実験手法 | ELECTRON MICROSCOPY (3.45 Å) | 主引用文献 | Structural basis of bacteriophage T5 infection trigger and E. coli cell wall perforation. Sci Adv, 9, 2023
|
|
7QVL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qvl by Molmil](/molmil-images/mine/7qvl) | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | 分子名称: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | 著者 | Breed, J. | 登録日 | 2022-01-21 | 公開日 | 2023-02-01 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
|
|
6OGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogp by Molmil](/molmil-images/mine/6ogp) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-063 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
6OGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogt by Molmil](/molmil-images/mine/6ogt) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
7QVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qvj by Molmil](/molmil-images/mine/7qvj) | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | 分子名称: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | 著者 | Breed, J. | 登録日 | 2022-01-21 | 公開日 | 2023-02-01 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists. J.Med.Chem., 66, 2023
|
|
7QZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qzs by Molmil](/molmil-images/mine/7qzs) | |
7QZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qzk by Molmil](/molmil-images/mine/7qzk) | |
6OGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogl by Molmil](/molmil-images/mine/6ogl) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-02 | 公開日 | 2020-04-08 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
6OGQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogq by Molmil](/molmil-images/mine/6ogq) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
6OGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ogs by Molmil](/molmil-images/mine/6ogs) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
7RSI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rsi by Molmil](/molmil-images/mine/7rsi) | The cryo-EM map of KIF18A bound to KIFBP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, KIF-binding protein, Kinesin-like protein KIF18A, ... | 著者 | Tan, Z, Solon, A.L, Schutt, K.L, Jepsen, L, Haynes, S.E, Nesvizhskii, A.I, Sept, D, Stumpff, J, Ohi, R, Cianfrocco, M.A. | 登録日 | 2021-08-11 | 公開日 | 2021-09-08 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (4.9 Å) | 主引用文献 | Kinesin-binding protein remodels the kinesin motor to prevent microtubule binding. Sci Adv, 7, 2021
|
|
7RSQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rsq by Molmil](/molmil-images/mine/7rsq) | Cryo-EM structure of KIFBP core | 分子名称: | KIF-binding protein | 著者 | Solon, A.L, Tan, Z, Schutt, K.L, Jepsen, L, Haynes, S.E, Nesvizhskii, A.I, Sept, D, Stumpff, J, Ohi, R, Cianfrocco, M.A. | 登録日 | 2021-08-11 | 公開日 | 2021-09-08 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Kinesin-binding protein remodels the kinesin motor to prevent microtubule binding. Sci Adv, 7, 2021
|
|
6OYD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oyd by Molmil](/molmil-images/mine/6oyd) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-004 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-05-14 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
3EVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3evj by Molmil](/molmil-images/mine/3evj) | Intermediate structure of antithrombin bound to the natural pentasaccharide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, ... | 著者 | Huntington, J.A, Belzar, K.J. | 登録日 | 2008-10-13 | 公開日 | 2008-10-21 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | The critical role of hinge-region expulsion in the induced-fit heparin binding mechanism of antithrombin. J. Mol. Biol., 386, 2009
|
|
3R16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r16 by Molmil](/molmil-images/mine/3r16) | Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide | 分子名称: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Biswas, S, McKenna, R, Supuran, C.T. | 登録日 | 2011-03-09 | 公開日 | 2011-05-25 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms. Bioorg.Med.Chem., 19, 2011
|
|
7R6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r6z by Molmil](/molmil-images/mine/7r6z) | OXA-48 bound by Compound 3.3 | 分子名称: | 1,2-ETHANEDIOL, 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid, Beta-lactamase, ... | 著者 | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T. | 登録日 | 2021-06-24 | 公開日 | 2021-12-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48. Acs Infect Dis., 7, 2021
|
|
3R17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r17 by Molmil](/molmil-images/mine/3r17) | |
3EZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ezk by Molmil](/molmil-images/mine/3ezk) | |
6OYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oyr by Molmil](/molmil-images/mine/6oyr) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-05-15 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
3WI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wi8 by Molmil](/molmil-images/mine/3wi8) | Crystal structure of horse heart myoglobin reconstituted with manganese porphycene | 分子名称: | Myoglobin, PORPHYCENE CONTAINING MN, SULFATE ION | 著者 | Mizohata, E, Oohora, K, Kihira, Y, Inoue, T, Hayashi, T. | 登録日 | 2013-09-09 | 公開日 | 2014-03-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | C(sp3)-H bond hydroxylation catalyzed by myoglobin reconstituted with manganese porphycene. J.Am.Chem.Soc., 135, 2013
|
|
3RTT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rtt by Molmil](/molmil-images/mine/3rtt) | Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide | 分子名称: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide, ... | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | 登録日 | 2011-05-04 | 公開日 | 2012-07-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
|
|
3RTS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rts by Molmil](/molmil-images/mine/3rts) | Human MMP-12 catalytic domain in complex with*N*-Hydroxy-2-(2-phenylethylsulfonamido)acetamide | 分子名称: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide, ... | 著者 | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | 登録日 | 2011-05-04 | 公開日 | 2012-07-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
|
|