7NR8
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![BU of 7nr8 by Molmil](/molmil-images/mine/7nr8) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | O'Reilly, M, Cleasby, A. | 登録日 | 2021-03-03 | 公開日 | 2021-10-06 | 実験手法 | X-RAY DIFFRACTION (1.627 Å) | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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8ELP
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7NRO
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![BU of 7nro by Molmil](/molmil-images/mine/7nro) | Crystal structure of AlkB in complex with manganese and N-(4-((6-((carboxymethyl)carbamoyl)-5-hydroxypyridin-2-yl)amino)phenyl)-N-oxohydroxylammonium | 分子名称: | 2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Alpha-ketoglutarate-dependent dioxygenase AlkB, MANGANESE (II) ION | 著者 | Shishodia, S, Maheswaran, P, Leissing, T, Aik, W.S, McDonough, M.A, Schofield, C.J. | 登録日 | 2021-03-04 | 公開日 | 2021-10-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem., 64, 2021
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6MH8
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![BU of 6mh8 by Molmil](/molmil-images/mine/6mh8) | High-viscosity injector-based Pink Beam Serial Crystallography of Micro-crystals at a Synchrotron Radiation Source | 分子名称: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a, Soluble cytochrome b562 chimeric construct | 著者 | Martin-Garcia, J.M, Zhu, L, Mendez, D, Lee, M, Chun, E, Li, C, Hu, H, Subramanian, G, Kissick, D, Ogata, C, Henning, R, Ishchenko, A, Dobson, Z, Zhan, S, Weierstall, U, Spence, J.C.H, Fromme, P, Zatsepin, N.A, Fischetti, R.F, Cherezov, V, Liu, W. | 登録日 | 2018-09-17 | 公開日 | 2019-04-24 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (4.2 Å) | 主引用文献 | High-viscosity injector-based pink-beam serial crystallography of microcrystals at a synchrotron radiation source. Iucrj, 6, 2019
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7APW
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![BU of 7apw by Molmil](/molmil-images/mine/7apw) | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 分子名称: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Voll, A.M, Kolos, J.M, Pomplun, S, Riess, B, Purder, P, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | 登録日 | 2020-10-20 | 公開日 | 2021-11-10 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (0.89 Å) | 主引用文献 | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
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6OYU
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![BU of 6oyu by Molmil](/molmil-images/mine/6oyu) | Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone | 分子名称: | 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE, Cytochrome P450 1B1, GLYCEROL, ... | 著者 | Bart, A.G, Harris, K.L, Scott, E.E. | 登録日 | 2019-05-15 | 公開日 | 2020-03-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Structure of an ancestral mammalian family 1B1 cytochrome P450 with increased thermostability. J.Biol.Chem., 295, 2020
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7ASP
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8U81
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![BU of 8u81 by Molmil](/molmil-images/mine/8u81) | KCTD5/Cullin3/Gbeta1gamma2 Complex: State A From Composite RELION Multi-body Refinement Map | 分子名称: | BTB/POZ domain-containing protein KCTD5, Cullin-3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | 著者 | Kuntz, D.A, Nguyen, D.M, Narayanan, N, Prive, G.G. | 登録日 | 2023-09-15 | 公開日 | 2023-10-11 | 最終更新日 | 2024-05-01 | 実験手法 | ELECTRON MICROSCOPY (3.82 Å) | 主引用文献 | Structure and dynamics of a pentameric KCTD5/CUL3/G beta gamma E3 ubiquitin ligase complex. Proc.Natl.Acad.Sci.USA, 121, 2024
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6P07
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![BU of 6p07 by Molmil](/molmil-images/mine/6p07) | Spastin hexamer in complex with substrate | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Sandate, C.R, Szyk, A, Zehr, E, Roll-Mecak, A, Lander, G.C. | 登録日 | 2019-05-16 | 公開日 | 2019-06-12 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | An allosteric network in spastin couples multiple activities required for microtubule severing. Nat.Struct.Mol.Biol., 26, 2019
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7AZV
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7NWK
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![BU of 7nwk by Molmil](/molmil-images/mine/7nwk) | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | 分子名称: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | 著者 | Collie, G.W, Ferguson, A.D. | 登録日 | 2021-03-16 | 公開日 | 2021-10-27 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | 主引用文献 | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement. J.Med.Chem., 64, 2021
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7OG0
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![BU of 7og0 by Molmil](/molmil-images/mine/7og0) | Nontypeable Haemophillus influenzae SapA in open and closed conformations, in complex with double stranded RNA | 分子名称: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | 著者 | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | 登録日 | 2021-05-05 | 公開日 | 2021-10-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif. Plos One, 16, 2021
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6MQN
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6MR9
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![BU of 6mr9 by Molmil](/molmil-images/mine/6mr9) | E. coli DHFR complex with a reaction intermediate | 分子名称: | (6S)-5,6,7,8-TETRAHYDROFOLATE, CHLORIDE ION, Dihydrofolate reductase, ... | 著者 | Cao, H, Rodrigues, J, Benach, J, Frommelt, A, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | 登録日 | 2018-10-12 | 公開日 | 2019-05-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Time-resolved x-ray crystallography capture of a slow reaction tetrahydrofolate intermediate. Struct Dyn., 6, 2019
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6MRQ
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![BU of 6mrq by Molmil](/molmil-images/mine/6mrq) | Structure of ToPI1 inhibitor from Tityus obscurus scorpion venom in complex with trypsin | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | 著者 | Fernandes, J.C, Mourao, C.B.F, Schwartz, E.F, Barbosa, J.A.R.G. | 登録日 | 2018-10-15 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.288 Å) | 主引用文献 | Head-to-Tail Cyclization after Interaction with Trypsin: A Scorpion Venom Peptide that Resembles Plant Cyclotides. J.Med.Chem., 63, 2020
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8C1D
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![BU of 8c1d by Molmil](/molmil-images/mine/8c1d) | Aurora A kinase in complex with TPX2-inhibitor 9 | 分子名称: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | 著者 | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | 登録日 | 2022-12-20 | 公開日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.115 Å) | 主引用文献 | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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6MVX
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8C1H
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![BU of 8c1h by Molmil](/molmil-images/mine/8c1h) | Aurora A kinase in complex with TPX2-inhibitor 8 | 分子名称: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | 著者 | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | 登録日 | 2022-12-20 | 公開日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.233 Å) | 主引用文献 | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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7AY9
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![BU of 7ay9 by Molmil](/molmil-images/mine/7ay9) | Crystal structure of CK2 bound by compound 7 | 分子名称: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | 著者 | Ferguson, A, Collie, G.W. | 登録日 | 2020-11-11 | 公開日 | 2021-11-24 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7QDS
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![BU of 7qds by Molmil](/molmil-images/mine/7qds) | Apo human SKI complex in the open state | 分子名称: | Helicase SKI2W, Tetratricopeptide repeat protein 37, WD repeat-containing protein 61 | 著者 | Koegel, A, Keidel, A, Bonneau, A, Schaefer, I.B, Conti, E. | 登録日 | 2021-11-30 | 公開日 | 2022-02-02 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | The human SKI complex regulates channeling of ribosome-bound RNA to the exosome via an intrinsic gatekeeping mechanism. Mol.Cell, 82, 2022
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7AYW
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4UIC
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6MVP
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![BU of 6mvp by Molmil](/molmil-images/mine/6mvp) | HCV NS5B 1b N316 bound to Compound 18 | 分子名称: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | 著者 | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | 登録日 | 2018-10-26 | 公開日 | 2019-09-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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6MVY
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![BU of 6mvy by Molmil](/molmil-images/mine/6mvy) | NavAb voltage-gated sodium channel, residues 1-226, crystallized in the presence of Class 1B Anti-arrhythmic drug Lidocaine | 分子名称: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Ion transport protein, SULFATE ION | 著者 | Lenaeus, M.J, Catterall, W.A. | 登録日 | 2018-10-28 | 公開日 | 2018-12-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.002 Å) | 主引用文献 | Fenestrations control resting-state block of a voltage-gated sodium channel. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7B4W
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![BU of 7b4w by Molmil](/molmil-images/mine/7b4w) | Broadly neutralizing DARPin bnD.3 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Broadly neutralizing DARPin bnD.3, ... | 著者 | Friedrich, N, Stiegeler, E, Glogl, M, Lemmin, T, Hansen, S, Kadelka, C, Wu, Y, Ernst, P, Maliqi, L, Foulkes, C, Morin, M, Eroglu, M, Liechti, T, Ivan, B, Reinberg, T, Schaefer, J, Karakus, U, Ursprung, S, Mann, A, Rusert, P, Kouyos, R.D, Robinson, J.A, Gunthard, H.F, Pluckthun, A, Trkola, A. | 登録日 | 2020-12-02 | 公開日 | 2021-11-24 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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