8TBN
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![BU of 8tbn by Molmil](/molmil-images/mine/8tbn) | Tricomplex of RMC-7977, KRAS G12S, and CypA | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | 登録日 | 2023-06-28 | 公開日 | 2024-02-07 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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4WQ6
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![BU of 4wq6 by Molmil](/molmil-images/mine/4wq6) | The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21) | 分子名称: | 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Li, D, Wang, W. | 登録日 | 2014-10-21 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility. Bioorg.Med.Chem.Lett., 25, 2015
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7V2Z
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![BU of 7v2z by Molmil](/molmil-images/mine/7v2z) | |
4IA0
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![BU of 4ia0 by Molmil](/molmil-images/mine/4ia0) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | 分子名称: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | 著者 | Ren, J, Chen, T, Xu, Y. | 登録日 | 2012-12-05 | 公開日 | 2014-01-01 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5. Bioorg.Med.Chem.Lett., 23, 2013
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4IVO
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4IVM
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7RA8
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7RAL
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![BU of 7ral by Molmil](/molmil-images/mine/7ral) | |
4I9Z
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![BU of 4i9z by Molmil](/molmil-images/mine/4i9z) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | 分子名称: | 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | 著者 | Ren, J, Chen, T, Xu, Y. | 登録日 | 2012-12-05 | 公開日 | 2014-01-01 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5. Bioorg.Med.Chem.Lett., 23, 2013
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7DUP
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![BU of 7dup by Molmil](/molmil-images/mine/7dup) | Apo structure of wild type Bt4394, a GH20 family sulfoglycosidase | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | 著者 | Zhang, Z, He, Y, Jin, Y. | 登録日 | 2021-01-10 | 公開日 | 2022-01-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases Acs Catalysis, 13, 2023
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7DVA
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![BU of 7dva by Molmil](/molmil-images/mine/7dva) | Structure of wild type Bt4394, a GH20 family sulfoglycosidase, in complex with 6S-GlcNAc | 分子名称: | 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, GLYCEROL | 著者 | Zhang, Z, He, Y, Jin, Y. | 登録日 | 2021-01-13 | 公開日 | 2022-01-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases Acs Catalysis, 13, 2023
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7DVB
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![BU of 7dvb by Molmil](/molmil-images/mine/7dvb) | D335N variant of Bt4394 in complex with 6SO3-NAG-oxazoline intermediate | 分子名称: | 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate | 著者 | Zhang, Z, He, Y, Jin, Y. | 登録日 | 2021-01-13 | 公開日 | 2022-01-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases Acs Catalysis, 13, 2023
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3CYO
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4XFV
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![BU of 4xfv by Molmil](/molmil-images/mine/4xfv) | Crystal Structure of Elp2 | 分子名称: | Elongator complex protein 2 | 著者 | Lin, Z, Dong, C, Long, J, Shen, Y. | 登録日 | 2014-12-29 | 公開日 | 2015-05-20 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | The elp2 subunit is essential for elongator complex assembly and functional regulation Structure, 23, 2015
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8GU4
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8GU5
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![BU of 8gu5 by Molmil](/molmil-images/mine/8gu5) | Wild type poly(ethylene terephthalate) hydrolase | 分子名称: | Poly(ethylene terephthalate) hydrolase | 著者 | Xiao, Y.J, Wang, Z.F. | 登録日 | 2022-09-09 | 公開日 | 2022-11-30 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin. Nat Commun, 13, 2022
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5NHF
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![BU of 5nhf by Molmil](/molmil-images/mine/5nhf) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-21 | 公開日 | 2017-04-19 | 最終更新日 | 2017-05-10 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHJ
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![BU of 5nhj by Molmil](/molmil-images/mine/5nhj) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-21 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHP
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![BU of 5nhp by Molmil](/molmil-images/mine/5nhp) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-22 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5COI
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![BU of 5coi by Molmil](/molmil-images/mine/5coi) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4 | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-07-20 | 公開日 | 2016-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CPE
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![BU of 5cpe by Molmil](/molmil-images/mine/5cpe) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-07-21 | 公開日 | 2016-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CP5
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![BU of 5cp5 by Molmil](/molmil-images/mine/5cp5) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | 1,2-ETHANEDIOL, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, Bromodomain-containing protein 4, ... | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-07-21 | 公開日 | 2016-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CS8
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![BU of 5cs8 by Molmil](/molmil-images/mine/5cs8) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-07-23 | 公開日 | 2016-01-13 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5D0C
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![BU of 5d0c by Molmil](/molmil-images/mine/5d0c) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-08-03 | 公開日 | 2016-01-13 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CTL
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![BU of 5ctl by Molmil](/molmil-images/mine/5ctl) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | 分子名称: | Bromodomain-containing protein 4, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | 登録日 | 2015-07-24 | 公開日 | 2016-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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