7M2G
 
 | | INTERLEUKIN-2 (human) mutant P65K, C125S | | Descriptor: | GLYCEROL, Interleukin-2, SULFATE ION | | Authors: | Ptacin, J.L, Milla, M.E, Steinbacher, S, Maskos, K, Thomsen, M. | | Deposit date: | 2021-03-16 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | An engineered IL-2 reprogrammed for anti-tumor therapy using a semi-synthetic organism.
Nat Commun, 12, 2021
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6VN2
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN3
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN6
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN5
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 7 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN4
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 1 | | Descriptor: | 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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3BA0
 | | Crystal structure of full-length human MMP-12 | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M, Myonas, E, Svergun, D.I. | | Deposit date: | 2007-11-07 | | Release date: | 2008-07-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12.
J.Am.Chem.Soc., 130, 2008
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1Y93
 | | Crystal structure of the catalytic domain of human MMP12 complexed with acetohydroxamic acid at atomic resolution | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | | Deposit date: | 2004-12-14 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure
Proc.Natl.Acad.Sci.Usa, 102, 2005
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4L53
 | | Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, ... | | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | | Deposit date: | 2013-06-10 | | Release date: | 2013-07-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.
Bioorg.Med.Chem.Lett., 23, 2013
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6T41
 | | CDK8/Cyclin C in complex with N-(4-chlorobenzyl)isoquinolin-4-amine | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Schneider, E.V, Maskos, K, Huber, R, Kuhn, C.-D. | | Deposit date: | 2019-10-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A precisely positioned MED12 activation helix stimulates CDK8 kinase activity.
Proc.Natl.Acad.Sci.USA, 117, 2020
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1B1U
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1OS2
 | | Ternary enzyme-product-inhibitor complexes of human MMP12 | | Descriptor: | ACETATE ION, ACETOHYDROXAMIC ACID, AZIDE ION, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-03-18 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases
Angew.Chem.Int.Ed.Engl., 42, 2003
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1OS9
 | | Binary enzyme-product complexes of human MMP12 | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-03-19 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases
Angew.Chem.Int.Ed.Engl., 42, 2003
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1RMZ
 | | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH at 1.3 A resolution | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-11-28 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Conformational variability of matrix metalloproteinases: beyond a single 3D structure.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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