6YR9
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6YVY
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6YXV
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![BU of 6yxv by Molmil](/molmil-images/mine/6yxv) | |
6YVS
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![BU of 6yvs by Molmil](/molmil-images/mine/6yvs) | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one | Descriptor: | 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one, Focal adhesion kinase 1, SULFATE ION | Authors: | Musil, D, Heinrich, T, Amaral, M. | Deposit date: | 2020-04-28 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2. Cell Chem Biol, 28, 2021
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5FGK
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![BU of 5fgk by Molmil](/molmil-images/mine/5fgk) | CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | Descriptor: | 1,2-ETHANEDIOL, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-20 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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5HBH
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![BU of 5hbh by Molmil](/molmil-images/mine/5hbh) | CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide | Descriptor: | 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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5HBE
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![BU of 5hbe by Molmil](/molmil-images/mine/5hbe) | CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one | Descriptor: | 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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5HBJ
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![BU of 5hbj by Molmil](/molmil-images/mine/5hbj) | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | Descriptor: | 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | Authors: | Musil, D, Blagg, J, Mallinger, A. | Deposit date: | 2015-12-31 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem., 59, 2016
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6YT6
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![BU of 6yt6 by Molmil](/molmil-images/mine/6yt6) | |
6YOJ
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6QEG
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![BU of 6qeg by Molmil](/molmil-images/mine/6qeg) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QEI
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![BU of 6qei by Molmil](/molmil-images/mine/6qei) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide | Descriptor: | 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QEH
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![BU of 6qeh by Molmil](/molmil-images/mine/6qeh) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5-Chloro-quinolin-8-ol | Descriptor: | 5-chloranylquinolin-8-ol, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QEJ
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![BU of 6qej by Molmil](/molmil-images/mine/6qej) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2019-06-05 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QED
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![BU of 6qed by Molmil](/molmil-images/mine/6qed) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QEF
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![BU of 6qef by Molmil](/molmil-images/mine/6qef) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2019-01-07 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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5LYX
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![BU of 5lyx by Molmil](/molmil-images/mine/5lyx) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline | Descriptor: | 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Musil, D, Heinrich, T, Lehmann, M. | Deposit date: | 2016-09-29 | Release date: | 2017-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett., 27, 2017
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5LYW
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![BU of 5lyw by Molmil](/molmil-images/mine/5lyw) | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine | Descriptor: | 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Musil, D, Heinrich, T, Knoechel, T, Lehmann, M. | Deposit date: | 2016-09-28 | Release date: | 2017-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates. Bioorg. Med. Chem. Lett., 27, 2017
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6ELN
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![BU of 6eln by Molmil](/molmil-images/mine/6eln) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-29 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6ELO
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![BU of 6elo by Molmil](/molmil-images/mine/6elo) | |
6EY9
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![BU of 6ey9 by Molmil](/molmil-images/mine/6ey9) | |
6EY8
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![BU of 6ey8 by Molmil](/molmil-images/mine/6ey8) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2017-11-11 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6EYB
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6F1N
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![BU of 6f1n by Molmil](/molmil-images/mine/6f1n) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-11-22 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6EYA
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![BU of 6eya by Molmil](/molmil-images/mine/6eya) | |