7FBR
 
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5QCW
 | | Crystal structure of BACE complex with BMC021 | | 分子名称: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD7
 | | Crystal structure of BACE complex with BMC014 | | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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2YUE
 | | Solution structure of the NEUZ (NHR) domain in Neuralized from Drosophila melanogaster | | 分子名称: | Protein neuralized | | 著者 | He, F, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Tarada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2007-04-06 | | 公開日 | 2007-10-09 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural and functional characterization of the NHR1 domain of the Drosophila neuralized E3 ligase in the notch signaling pathway.
J.Mol.Biol., 393, 2009
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5W41
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5QDB
 | | Crystal structure of BACE complex with BMC002 | | 分子名称: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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1HH7
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2RR4
 | | Complex structure of the zf-CW domain and the H3K4me3 peptide | | 分子名称: | Histone H3, ZINC ION, Zinc finger CW-type PWWP domain protein 1 | | 著者 | He, F, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Terada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2010-03-24 | | 公開日 | 2010-09-15 | | 最終更新日 | 2011-07-13 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural insight into the zinc finger CW domain as a histone modification reader
Structure, 18, 2010
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7L4U
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1h | | 分子名称: | (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase | | 著者 | Qin, L, Lane, W, Skene, R.J, Dougan, D. | | 登録日 | 2020-12-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4W
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 2d | | 分子名称: | (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase | | 著者 | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | 登録日 | 2020-12-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4T
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ... | | 著者 | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | 登録日 | 2020-12-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L50
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 4f | | 分子名称: | (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase | | 著者 | Qin, L, Lane, W, Skene, R.J. | | 登録日 | 2020-12-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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2RPJ
 | | Solution structure of Fn14 CRD domain | | 分子名称: | Tumor necrosis factor receptor superfamily member 12A | | 著者 | He, F, Dang, W, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Terada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2008-05-19 | | 公開日 | 2009-03-24 | | 最終更新日 | 2022-03-16 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the cysteine-rich domain in Fn14, a member of the tumor necrosis factor receptor superfamily
Protein Sci., 18, 2009
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2ZP0
 | | Human factor viia-tissue factor complexed with benzylsulfonamide-D-ile-gln-P-aminobenzamidine | | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide, CALCIUM ION, Factor VII heavy chain, ... | | 著者 | Kadono, S, Sakamoto, A, Kikuchi, Y, Oh-eda, M, Yabuta, N, Koga, T, Hattori, K, Shiraishi, T, Haramura, M, Kodama, H. | | 登録日 | 2008-06-20 | | 公開日 | 2008-07-15 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Peptide Mimetic Factor VIIa Inhibitor: Importance of Hydrophilic Pocket in S2 Site to Improve Selectivity aganist Thrombin
LETT.DRUG DES.DISCOVERY, 2, 2005
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1G9F
 | | CRYSTAL STRUCTURE OF THE SOYBEAN AGGLUTININ IN A COMPLEX WITH A BIANTENNARY BLOOD GROUP ANTIGEN ANALOG | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, LECTIN, ... | | 著者 | Buts, L, Hamelryck, T.W, Dao-Thi, M.-H, Loris, R, Wyns, L, Etzler, M.E. | | 登録日 | 2000-11-23 | | 公開日 | 2001-06-13 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Weak protein-protein interactions in lectins: the crystal structure of a vegetative lectin from the legume Dolichos biflorus.
J.Mol.Biol., 309, 2001
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2CXL
 | | RUN domain of Rap2 interacting protein x, crystallized in I422 space group | | 分子名称: | rap2 interacting protein x | | 著者 | Kukimoto-Niino, M, Umehara, T, Murayama, K, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2005-06-30 | | 公開日 | 2005-12-30 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Crystal Structure of the RUN Domain of the RAP2-interacting Protein x
J.Biol.Chem., 281, 2006
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2CXF
 | | RUN domain of Rap2 interacting protein x, crystallized in C2 space group | | 分子名称: | rap2 interacting protein x | | 著者 | Kukimoto-Niino, M, Murayama, K, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2005-06-29 | | 公開日 | 2005-12-29 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.07 Å) | | 主引用文献 | Crystal Structure of the RUN Domain of the RAP2-interacting Protein x
J.Biol.Chem., 281, 2006
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1TIU
 | | TITIN, IG REPEAT 27, NMR, 24 STRUCTURES | | 分子名称: | TITIN, I27 | | 著者 | Improta, S, Politou, A.S, Pastore, A. | | 登録日 | 1996-02-02 | | 公開日 | 1996-07-11 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Immunoglobulin-like modules from titin I-band: extensible components of muscle elasticity.
Structure, 4, 1996
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2RSX
 | | Solution structure of IseA, an inhibitor protein of DL-endopeptidases from Bacillus subtilis | | 分子名称: | Uncharacterized protein yoeB | | 著者 | Arai, R, Li, H, Tochio, N, Fukui, S, Kobayashi, N, Kitaura, C, Watanabe, S, Kigawa, T, Sekiguchi, J. | | 登録日 | 2012-08-09 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-06-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution Structure of IseA, an Inhibitor Protein of DL-Endopeptidases from Bacillus subtilis, Reveals a Novel Fold with a Characteristic Inhibitory Loop
J.Biol.Chem., 287, 2012
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2V8P
 | | IspE in complex with ADP and CDP | | 分子名称: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | 著者 | Sgraja, T, Alphey, M.S, Hunter, W.N. | | 登録日 | 2007-08-13 | | 公開日 | 2007-08-21 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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2V2Z
 | | IspE in complex with ADP and CDPME | | 分子名称: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Sgraja, T, Alphey, M.S, Hunter, W.N. | | 登録日 | 2007-06-08 | | 公開日 | 2007-06-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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2V34
 | | IspE in complex with cytidine and ligand | | 分子名称: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, CHLORIDE ION, ... | | 著者 | Sgraja, T, Alphey, M.S, Hunter, W.N. | | 登録日 | 2007-06-11 | | 公開日 | 2007-06-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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5ZLQ
 | | Crystal Structure of C1orf123 | | 分子名称: | UPF0587 protein C1orf123, ZINC ION | | 著者 | Furukawa, Y, Lim, C.T, Tosha, T. | | 登録日 | 2018-03-29 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification of a novel zinc-binding protein, C1orf123, as an interactor with a heavy metal-associated domain
PLoS ONE, 13, 2018
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8AN8
 | | Crystal structure of wild-type c-MET bound by compound 7. | | 分子名称: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, Hepatocyte growth factor receptor, SULFATE ION | | 著者 | Collie, G.W. | | 登録日 | 2022-08-04 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.394 Å) | | 主引用文献 | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
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8ANS
 | | Crystal structure of D1228V c-MET bound by compound 1. | | 分子名称: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, GLYCEROL, Hepatocyte growth factor receptor | | 著者 | Collie, G.W. | | 登録日 | 2022-08-05 | | 公開日 | 2022-08-31 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
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