8AV1
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![BU of 8av1 by Molmil](/molmil-images/mine/8av1) | Crystal structure of GSK3 beta (GSK3b) in complex with CD7. | 分子名称: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ... | 著者 | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2022-08-26 | 公開日 | 2023-04-19 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells. Bioorg.Chem., 134, 2023
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3EKX
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6SV6
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![BU of 6sv6 by Molmil](/molmil-images/mine/6sv6) | Non-terahertz irradiated structure of bovine trypsin (even frames of crystal x38) | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | 著者 | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | 登録日 | 2019-09-17 | 公開日 | 2020-01-22 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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6SVN
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![BU of 6svn by Molmil](/molmil-images/mine/6svn) | Reference structure of bovine trypsin (even frames of crystal x28) | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | 著者 | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | 登録日 | 2019-09-18 | 公開日 | 2020-01-22 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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5EI0
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![BU of 5ei0 by Molmil](/molmil-images/mine/5ei0) | Structure of RCL-cleaved vaspin (serpinA12) | 分子名称: | Serpin A12 | 著者 | Pippel, J, Kuettner, B.E, Ulbricht, D, Daberger, J, Schultz, S, Heiker, J.T, Strater, N. | 登録日 | 2015-10-29 | 公開日 | 2015-11-11 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Crystal structure of cleaved vaspin (serpinA12). Biol.Chem., 397, 2016
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6T0H
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![BU of 6t0h by Molmil](/molmil-images/mine/6t0h) | Crystal structure of CYP124 in complex with 1-alpha-hydroxy-vitamin D3 | 分子名称: | 1-alpha-hydroxy-vitamin D3, CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, ... | 著者 | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | 登録日 | 2019-10-03 | 公開日 | 2020-10-14 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis. J.Mol.Biol., 433, 2021
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6HY8
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6HYF
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6HJK
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![BU of 6hjk by Molmil](/molmil-images/mine/6hjk) | Crystal Structure of Aurora-A L210C catalytic domain in complex with ASDO2 | 分子名称: | (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide, Aurora kinase A, CHLORIDE ION, ... | 著者 | Bayliss, R, McIntyre, P.J. | 登録日 | 2018-09-04 | 公開日 | 2018-10-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. ACS Chem. Biol., 13, 2018
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5EOH
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![BU of 5eoh by Molmil](/molmil-images/mine/5eoh) | Crystal structure of murine neuroglobin at 270 MPa pressure | 分子名称: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | 著者 | Colloc'h, N, Girard, E, Vallone, B, Prange, T. | 登録日 | 2015-11-10 | 公開日 | 2016-10-19 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography. Sci Rep, 7, 2017
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6SGI
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![BU of 6sgi by Molmil](/molmil-images/mine/6sgi) | Nek2 kinase bound to inhibitor 96 | 分子名称: | 4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, Serine/threonine-protein kinase Nek2 | 著者 | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | 登録日 | 2019-08-05 | 公開日 | 2020-06-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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3EKQ
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![BU of 3ekq by Molmil](/molmil-images/mine/3ekq) | Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, Protease | 著者 | Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. | 登録日 | 2008-09-19 | 公開日 | 2009-09-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
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6T0G
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![BU of 6t0g by Molmil](/molmil-images/mine/6t0g) | Crystal structure of CYP124 in complex with vitamin D3 | 分子名称: | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, MAGNESIUM ION, Methyl-branched lipid omega-hydroxylase, ... | 著者 | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | 登録日 | 2019-10-03 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis. J.Mol.Biol., 433, 2021
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5EI2
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![BU of 5ei2 by Molmil](/molmil-images/mine/5ei2) | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | 分子名称: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | 登録日 | 2015-10-29 | 公開日 | 2016-04-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EOL
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6HJO
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![BU of 6hjo by Molmil](/molmil-images/mine/6hjo) | Myxococcus xanthus MglA bound to GDP | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, Mutual gliding-motility protein MglA | 著者 | Varela, P.F, Cherfils, J. | 登録日 | 2018-09-04 | 公開日 | 2019-12-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | MglA functions as a three-state GTPase to control movement reversals of Myxococcus xanthus. Nat Commun, 10, 2019
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7ZT0
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![BU of 7zt0 by Molmil](/molmil-images/mine/7zt0) | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | 分子名称: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Snee, M, Katariya, M, Levy, C, Leys, D. | 登録日 | 2022-05-09 | 公開日 | 2023-04-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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5EF6
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![BU of 5ef6 by Molmil](/molmil-images/mine/5ef6) | Structure of HOXB13 complex with methylated DNA | 分子名称: | DNA (5'-D(P*GP*GP*AP*CP*CP*TP*(5CM)P*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*(5CM)P*GP*AP*GP*GP*TP*CP*C)-3'), Homeobox protein Hox-B13 | 著者 | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | 登録日 | 2015-10-23 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Impact of cytosine methylation on DNA binding specificities of human transcription factors. Science, 356, 2017
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6HKN
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![BU of 6hkn by Molmil](/molmil-images/mine/6hkn) | Crystal structure of Compound 35 with ERK5 | 分子名称: | Mitogen-activated protein kinase 7, [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone | 著者 | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | 登録日 | 2018-09-07 | 公開日 | 2019-02-27 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5. J. Med. Chem., 62, 2019
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3EM6
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![BU of 3em6 by Molmil](/molmil-images/mine/3em6) | Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | 著者 | Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. | 登録日 | 2008-09-23 | 公開日 | 2009-09-01 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant. To be Published
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3E5J
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![BU of 3e5j by Molmil](/molmil-images/mine/3e5j) | Crystal structure of CYP105P1 wild-type ligand-free form | 分子名称: | Cytochrome P450 (Cytochrome P450 hydroxylase), PROTOPORPHYRIN IX CONTAINING FE | 著者 | Xu, L.H, Fushinobu, S, Ikeda, H, Wakagi, T, Shoun, H. | 登録日 | 2008-08-14 | 公開日 | 2008-12-30 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structures of cytochrome P450 105P1 from Streptomyces avermitilis: conformational flexibility and histidine ligation state J.Bacteriol., 191, 2009
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6SEZ
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![BU of 6sez by Molmil](/molmil-images/mine/6sez) | X-ray structure of the gold/lysozyme adduct formed upon 24h exposure of protein crystals to compound 1 | 分子名称: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | 著者 | Ferraro, G, Giorgio, A, Merlino, A. | 登録日 | 2019-07-30 | 公開日 | 2019-09-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme. Dalton Trans, 48, 2019
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7ZQR
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![BU of 7zqr by Molmil](/molmil-images/mine/7zqr) | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | 分子名称: | 4-(4-methoxyphenyl)pyridine, CHLORIDE ION, GLYCEROL, ... | 著者 | Snee, M, Katariya, M, Tunnicliffe, R, Levy, C, Leys, D. | 登録日 | 2022-05-02 | 公開日 | 2023-04-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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6SFK
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![BU of 6sfk by Molmil](/molmil-images/mine/6sfk) | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-01 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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5EQG
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![BU of 5eqg by Molmil](/molmil-images/mine/5eqg) | Human GLUT1 in complex with inhibitor (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | 分子名称: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide, Solute carrier family 2, facilitated glucose transporter member 1 | 著者 | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | 登録日 | 2015-11-12 | 公開日 | 2016-04-13 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides. Proc.Natl.Acad.Sci.USA, 113, 2016
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