6ETV
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![BU of 6etv by Molmil](/molmil-images/mine/6etv) | Crystal structure of KDM4D with tetrazolhydrazide compound 2 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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6ETU
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![BU of 6etu by Molmil](/molmil-images/mine/6etu) | Crystal structure of KDM4D with tetrazolhydrazide compound 7 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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6ETW
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![BU of 6etw by Molmil](/molmil-images/mine/6etw) | Crystal structure of KDM4D with tetrazolhydrazide compound 3 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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4N5P
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![BU of 4n5p by Molmil](/molmil-images/mine/4n5p) | Thermolysin in complex with UBTLN20 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-10 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MXJ
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![BU of 4mxj by Molmil](/molmil-images/mine/4mxj) | Thermolysin in complex with UBTLN35 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-26 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.349 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MZN
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![BU of 4mzn by Molmil](/molmil-images/mine/4mzn) | Thermolysin in complex with UBTLN59 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-30 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.172 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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6ETG
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![BU of 6etg by Molmil](/molmil-images/mine/6etg) | Crystal structure of KDM4D with tetrazolhydrazide compound 6 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-26 | 公開日 | 2019-02-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.279 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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4MTW
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![BU of 4mtw by Molmil](/molmil-images/mine/4mtw) | Thermolysin in complex with UBTLN36 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-20 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MWP
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![BU of 4mwp by Molmil](/molmil-images/mine/4mwp) | Thermolysin in complex with UBTLN46 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-25 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4N4E
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![BU of 4n4e by Molmil](/molmil-images/mine/4n4e) | Thermolysin in complex with UBTLN58 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-08 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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3FZN
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![BU of 3fzn by Molmil](/molmil-images/mine/3fzn) | Intermediate analogue in benzoylformate decarboxylase | 分子名称: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, CHLORIDE ION, ... | 著者 | Bruning, M, Berheide, M, Meyer, D, Golbik, R, Bartunik, H, Liese, A, Tittmann, K. | 登録日 | 2009-01-26 | 公開日 | 2009-05-05 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Structural and kinetic studies on native intermediates and an intermediate analogue in benzoylformate decarboxylase reveal a least motion mechanism with an unprecedented short-lived predecarboxylation intermediate. Biochemistry, 48, 2009
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4N66
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![BU of 4n66 by Molmil](/molmil-images/mine/4n66) | Thermolysin in complex with UBTLN37 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-11 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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6KGO
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![BU of 6kgo by Molmil](/molmil-images/mine/6kgo) | LSD1-S2157 five-membered ring adduct model | 分子名称: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Niwa, H, Sato, S, Umehara, T. | 登録日 | 2019-07-12 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
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6KGQ
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![BU of 6kgq by Molmil](/molmil-images/mine/6kgq) | LSD1-FCPA-MPE five-membered ring adduct model | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Niwa, H, Sato, S, Handa, N, Umehara, T. | 登録日 | 2019-07-12 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
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6KGN
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![BU of 6kgn by Molmil](/molmil-images/mine/6kgn) | LSD1-CoREST-S2116 N5 adduct model | 分子名称: | 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Niwa, H, Sato, S, Umehara, T. | 登録日 | 2019-07-12 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
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4OI5
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![BU of 4oi5 by Molmil](/molmil-images/mine/4oi5) | Glycerol-free structure of thermolysin in complex with ubtln58 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2014-01-18 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 9, 2014
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4CQE
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![BU of 4cqe by Molmil](/molmil-images/mine/4cqe) | B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor | 分子名称: | N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide, SLC45A3-BRAF FUSION PROTEIN | 著者 | Casale, E, Fasolini, M, Pulici, M, Traquandi, G, Marchionni, C, Modugno, M, Lupi, R, Amboldi, N, Colombo, N, Corti, L, Gasparri, F, Pastori, W, Scolaro, A, Donati, D, Felder, E, Galvani, A, Isacchi, A, Pesenti, E, Ciomei, M. | 登録日 | 2014-02-14 | 公開日 | 2014-12-10 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Optimization of Diarylthiazole B-Raf Inhibitors: Identification of a Compound Endowed with High Oral Antitumor Activity, Mitigated Herg Inhibition, and Low Paradoxical Effect. Chemmedchem, 10, 2015
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3ZHE
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![BU of 3zhe by Molmil](/molmil-images/mine/3zhe) | |
6MZQ
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![BU of 6mzq by Molmil](/molmil-images/mine/6mzq) | TAS-120 in reversible binding mode with FGFR1 | 分子名称: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1 | 著者 | Kalyukina, M, Squire, C.J. | 登録日 | 2018-11-05 | 公開日 | 2019-01-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure. ChemMedChem, 14, 2019
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6MZW
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![BU of 6mzw by Molmil](/molmil-images/mine/6mzw) | TAS-120 covalent complex with FGFR1 | 分子名称: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION | 著者 | Kalyukina, M, Squire, C.J. | 登録日 | 2018-11-05 | 公開日 | 2019-01-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure. ChemMedChem, 14, 2019
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3UOT
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![BU of 3uot by Molmil](/molmil-images/mine/3uot) | Crystal Structure of MDC1 FHA Domain in Complex with a Phosphorylated Peptide from the MDC1 N-terminus | 分子名称: | Mediator of DNA damage checkpoint protein 1 | 著者 | Clapperton, J.A, Lloyd, J, Haire, L.F, Li, J, Smerdon, S.J. | 登録日 | 2011-11-17 | 公開日 | 2011-12-28 | 最終更新日 | 2012-07-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | The molecular basis of ATM-dependent dimerization of the Mdc1 DNA damage checkpoint mediator. Nucleic Acids Res., 40, 2012
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6GXJ
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![BU of 6gxj by Molmil](/molmil-images/mine/6gxj) | X-ray structure of DiRu-1-encapsulated Apoferritin | 分子名称: | CADMIUM ION, CHLORIDE ION, Ferritin light chain, ... | 著者 | Pica, A, Ferraro, G, Merlino, A. | 登録日 | 2018-06-27 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Encapsulation of the Dinuclear Trithiolato-Bridged Arene Ruthenium Complex Diruthenium-1 in an Apoferritin Nanocage: Structure and Cytotoxicity. ChemMedChem, 14, 2019
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7KXZ
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![BU of 7kxz by Molmil](/molmil-images/mine/7kxz) | Active conformation of EGFR kinase in complex with BI-4020 | 分子名称: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, CHLORIDE ION, Epidermal growth factor receptor | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2020-12-06 | 公開日 | 2022-01-19 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase. Chemmedchem, 2024
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7KY0
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![BU of 7ky0 by Molmil](/molmil-images/mine/7ky0) | Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020 | 分子名称: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, Epidermal growth factor receptor | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2020-12-06 | 公開日 | 2022-01-19 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase. Chemmedchem, 2024
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3LOG
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![BU of 3log by Molmil](/molmil-images/mine/3log) | Crystal structure of MbtI from Mycobacterium tuberculosis | 分子名称: | CARBONATE ION, GLYCEROL, Isochorismate synthase/isochorismate-pyruvate lyase mbtI, ... | 著者 | Bulloch, E.M.M, Lott, J.S, Baker, E.N, Johnston, J.M. | 登録日 | 2010-02-03 | 公開日 | 2011-02-09 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Inhibition studies of Mycobacterium tuberculosis salicylate synthase (MbtI). Chemmedchem, 5, 2010
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