5RC5
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F06b | 分子名称: | (2R)-N-tert-butylpiperidine-2-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RCK
| PanDDA analysis group deposition -- Endothiapepsin ground state model 05 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (0.92 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RD0
| PanDDA analysis group deposition -- Endothiapepsin ground state model 22 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5N1G
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-06 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
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5N3G
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{R})-1,4-oxazepan-6-ol, cAMP-dependent protein kinase catalytic subunit alpha | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
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5N3I
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5RBW
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D06b | 分子名称: | (3-methoxyphenyl)(pyrrolidin-1-yl)methanone, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RCC
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H02b | 分子名称: | 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RDC
| PanDDA analysis group deposition -- Endothiapepsin ground state model 34 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RBX
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D10a | 分子名称: | 2-methyl-N-(4-methylphenyl)-L-alanine, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RCF
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H10b | 分子名称: | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RDF
| PanDDA analysis group deposition -- Endothiapepsin ground state model 37 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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7A3V
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | 分子名称: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-18 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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5RBR
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C04a | 分子名称: | 2-hydrazinyl-4-methoxypyrimidine, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (0.9 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RC6
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F08b | 分子名称: | 4-[(methylamino)methyl]phenol, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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7A4X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | 登録日 | 2020-08-20 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A3X
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-18 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A6D
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | 分子名称: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-25 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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5RCU
| PanDDA analysis group deposition -- Endothiapepsin ground state model 16 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RDB
| PanDDA analysis group deposition -- Endothiapepsin ground state model 33 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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7A4K
| tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-19 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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5O5M
| Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117 | 分子名称: | CHLORIDE ION, RKp120, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2017-06-02 | 公開日 | 2018-06-13 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.583 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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5RC7
| PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F11a | 分子名称: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RCN
| PanDDA analysis group deposition -- Endothiapepsin ground state model 08 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5RD3
| PanDDA analysis group deposition -- Endothiapepsin ground state model 25 | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | 登録日 | 2020-03-24 | 公開日 | 2020-06-03 | 最終更新日 | 2020-06-17 | 実験手法 | X-RAY DIFFRACTION (0.93 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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