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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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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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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4J2T
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![BU of 4j2t by Molmil](/molmil-images/mine/4j2t) | Inhibitor-bound Ca2+ ATPase | Descriptor: | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate, PHOSPHATIDYLETHANOLAMINE, POTASSIUM ION, ... | Authors: | Paulsen, E.S, Villadsen, J, Tenori, E, Liu, H, Lie, M.A, Bonde, D.F, Bublitz, M, Olesen, C, Autzen, H.E, Dach, I, Sehgal, P, Moller, J.V, Schiott, B, Nissen, P, Christensen, S.B. | Deposit date: | 2013-02-05 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. J.Med.Chem., 56, 2013
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4HCT
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![BU of 4hct by Molmil](/molmil-images/mine/4hct) | Crystal structure of ITK in complex with compound 52 | Descriptor: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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7QB6
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![BU of 7qb6 by Molmil](/molmil-images/mine/7qb6) | Crystal Structure of Medicago truncatula Nodulin 13 (MtN13) in complex with 3-carboxybenzophenone | Descriptor: | 3-benzoylbenzoic acid, MALONATE ION, Nodulin-13 | Authors: | Grzechowiak, M, Ignasiak, M, Nowicka-Bauer, K, Marciniak, B, Jaskolski, M. | Deposit date: | 2021-11-18 | Release date: | 2022-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Does the presence of ground state complex between a PR-10 protein and a sensitizer affect the mechanism of sensitized photo-oxidation? Free Radic Biol Med, 198, 2023
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4JL4
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![BU of 4jl4 by Molmil](/molmil-images/mine/4jl4) | |
2YKM
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![BU of 2ykm by Molmil](/molmil-images/mine/2ykm) | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | Deposit date: | 2011-05-28 | Release date: | 2011-08-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. J.Med.Chem., 54, 2011
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2YKN
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![BU of 2ykn by Molmil](/molmil-images/mine/2ykn) | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | Deposit date: | 2011-05-28 | Release date: | 2011-08-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. J.Med.Chem., 54, 2011
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3FR4
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![BU of 3fr4 by Molmil](/molmil-images/mine/3fr4) | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | Descriptor: | 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid, Fatty acid-binding protein, adipocyte | Authors: | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Uppenberg, J, Svensson, S, Rondahl, L, Lundb ck, T. | Deposit date: | 2009-01-08 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3FR2
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![BU of 3fr2 by Molmil](/molmil-images/mine/3fr2) | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | Descriptor: | 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid, Fatty acid-binding protein, adipocyte | Authors: | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Rondahl, L, Uppenberg, J, Svensson, S, Lundb ck, T. | Deposit date: | 2009-01-08 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3FR5
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![BU of 3fr5 by Molmil](/molmil-images/mine/3fr5) | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors | Descriptor: | 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid, Fatty acid-binding protein, adipocyte | Authors: | Barf, T, Hammer, K, Lehmann, F, Haile, S, Axen, E, Medina, C, Uppenberg, J, Svensson, S, Rondahl, L, Lundb ck, T. | Deposit date: | 2009-01-08 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3RJ1
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![BU of 3rj1 by Molmil](/molmil-images/mine/3rj1) | Architecture of the Mediator Head module | Descriptor: | Mediator of RNA polymerase II transcription subunit 11, Mediator of RNA polymerase II transcription subunit 17, Mediator of RNA polymerase II transcription subunit 18, ... | Authors: | Imasaki, T, Calero, G, Cai, G, Tsai, K.L, Yamada, K, Cardelli, F, Erdjument-Bromage, H, Tempst, P, Berger, I, Kornberg, G.L, Asturias, F.J, Kornberg, R.D, Takagi, Y. | Deposit date: | 2011-04-14 | Release date: | 2011-07-27 | Last modified: | 2017-08-02 | Method: | X-RAY DIFFRACTION (4.3 Å) | Cite: | Architecture of the Mediator head module. Nature, 475, 2011
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5N9J
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![BU of 5n9j by Molmil](/molmil-images/mine/5n9j) | Core Mediator of transcriptional regulation | Descriptor: | Mediator Complex Subunit 9, Mediator of RNA polymerase II transcription subunit 10, Mediator of RNA polymerase II transcription subunit 11, ... | Authors: | Nozawa, K, Schneider, T.R, Cramer, P. | Deposit date: | 2017-02-25 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Core Mediator structure at 3.4 Angstrom extends model of transcription initiation complex. Nature, 545, 2017
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3BH9
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![BU of 3bh9 by Molmil](/molmil-images/mine/3bh9) | Crystal Structure of RTY Phosphopeptide Bound to Human Class I MHC HLA-A2 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | Deposit date: | 2007-11-28 | Release date: | 2008-10-21 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self Nat.Immunol., 9, 2008
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3BH8
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![BU of 3bh8 by Molmil](/molmil-images/mine/3bh8) | Crystal Structure of RQA_M Phosphopeptide Bound to HUMAN Class I MHC HLA-A2 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | Deposit date: | 2007-11-28 | Release date: | 2008-10-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self Nat.Immunol., 9, 2008
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3BGM
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![BU of 3bgm by Molmil](/molmil-images/mine/3bgm) | Crystal Structure of PKD2 Phosphopeptide Bound to Human Class I MHC HLA-A2 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | Deposit date: | 2007-11-27 | Release date: | 2008-10-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self Nat.Immunol., 9, 2008
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3FBN
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![BU of 3fbn by Molmil](/molmil-images/mine/3fbn) | Structure of the Mediator submodule Med7N/31 | Descriptor: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | Authors: | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | Deposit date: | 2008-11-19 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.007 Å) | Cite: | Identification, structure, and functional requirement of the Mediator submodule Med7N/31 Embo J., 28, 2009
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3BHB
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![BU of 3bhb by Molmil](/molmil-images/mine/3bhb) | Crystal Structure of KMD Phosphopeptide Bound to Human Class I MHC HLA-A2 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Mohammed, F, Cobbold, M, Zarling, A.L, Salim, M, Barrett-Wilt, G.A, Shabanowitz, J, Hunt, D.F, Engelhard, V.H, Willcox, B.E. | Deposit date: | 2007-11-28 | Release date: | 2008-10-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phosphorylation-dependent interaction between antigenic peptides and MHC class I: a molecular basis for the presentation of transformed self Nat.Immunol., 9, 2008
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5ODD
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![BU of 5odd by Molmil](/molmil-images/mine/5odd) | HUMAN MED26 N-TERMINAL DOMAIN (1-92) | Descriptor: | Mediator of RNA polymerase II transcription subunit 26 | Authors: | Lens, Z, Cantrelle, F.-X, Perruzini, R, Dewitte, F, Hanoulle, X, Villeret, V, Verger, A, Landrieu, I. | Deposit date: | 2017-07-05 | Release date: | 2017-11-29 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | 1H, 15N and 13C assignments of the N-terminal domain of the Mediator complex subunit MED26. Biomol.Nmr Assign., 10, 2016
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2L23
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![BU of 2l23 by Molmil](/molmil-images/mine/2l23) | |
3FBI
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![BU of 3fbi by Molmil](/molmil-images/mine/3fbi) | Structure of the Mediator submodule Med7N/31 | Descriptor: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | Authors: | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | Deposit date: | 2008-11-19 | Release date: | 2008-12-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification, structure, and functional requirement of the Mediator submodule Med7N/31 Embo J., 28, 2009
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7RWG
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![BU of 7rwg by Molmil](/molmil-images/mine/7rwg) | "Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | Descriptor: | (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RWH
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![BU of 7rwh by Molmil](/molmil-images/mine/7rwh) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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7RW7
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![BU of 7rw7 by Molmil](/molmil-images/mine/7rw7) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Jin, L, Padyana, A.K. | Deposit date: | 2021-08-19 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem., 65, 2022
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