7ULJ
 
 | | Hsp90b N-terminal domain in complex with 42C | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Heat shock protein HSP 90-beta, ... | | 著者 | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | 登録日 | 2022-04-05 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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7ULL
 | | Human Grp94 N-terminal domain in complex with 42C | | 分子名称: | DIMETHYL SULFOXIDE, Endoplasmin, GLYCEROL, ... | | 著者 | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | 登録日 | 2022-04-05 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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6EIO
 | | Crystal structure of an ice binding protein from an Antarctic Biological Consortium | | 分子名称: | Antifreeze protein, GLYCEROL, SULFATE ION | | 著者 | Nardini, M, Mangiagalli, M, Nardone, V, Bar Dolev, M, Vena, V.F, Sarusi, G, Braslavsky, I, Lotti, M. | | 登録日 | 2017-09-19 | | 公開日 | 2018-03-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.84 Å) | | 主引用文献 | Structure of a bacterial ice binding protein with two faces of interaction with ice.
FEBS J., 285, 2018
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6CBE
 | | Atomic structure of a rationally engineered gene delivery vector, AAV2.5 | | 分子名称: | Capsid protein VP1 | | 著者 | Burg, M, Rosebrough, C, Drouin, L, Bennett, A, Mietzsch, M, Chipman, P, McKenna, R, Sousa, D, Potter, M, Byrne, B, Kozyreva, O.G, Samulski, R.J, Agbandje-McKenna, M. | | 登録日 | 2018-02-02 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | ELECTRON MICROSCOPY (2.78 Å) | | 主引用文献 | Atomic structure of a rationally engineered gene delivery vector, AAV2.5.
J. Struct. Biol., 203, 2018
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6NBS
 | | WT ERK2 with compound 2507-8 | | 分子名称: | (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine, GLYCEROL, Mitogen-activated protein kinase 1, ... | | 著者 | Sammons, R.M, Perry, N.A, Cho, E.J, Kaoud, T.S, Zamora-Olivares, D.P, Piserchio, A, Houghten, R.A, Giulianotti, M, Li, Y, Debevec, G, Gurevich, V.V, Ghose, R, Iverson, T.M, Dalby, K.N. | | 登録日 | 2018-12-10 | | 公開日 | 2019-07-31 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A Novel Class of Common Docking Domain Inhibitors That Prevent ERK2 Activation and Substrate Phosphorylation.
Acs Chem.Biol., 14, 2019
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7A06
 | | Structure of human CKa1 in complex with compound o | | 分子名称: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | | 著者 | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | 登録日 | 2020-08-06 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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3PCQ
 | | Femtosecond X-ray protein Nanocrystallography | | 分子名称: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | 著者 | Chapman, H.N, Fromme, P, Barty, A, White, T.A, Kirian, R.A, Aquila, A, Hunter, M.S, Schulz, J, Deponte, D.P, Weierstall, U, Doak, R.B, Maia, F.R.N.C, Martin, A.V, Schlichting, I, Lomb, L, Coppola, N, Shoeman, R.L, Epp, S.W, Hartmann, R, Rolles, D, Rudenko, A, Foucar, L, Kimmel, N, Weidenspointner, G, Holl, P, Liang, M, Barthelmess, M, Caleman, C, Boutet, S, Bogan, M.J, Krzywinski, J, Bostedt, C, Bajt, S, Gumprecht, L, Rudek, B, Erk, B, Schmidt, C, Homke, A, Reich, C, Pietschner, D, Struder, L, Hauser, G, Gorke, H, Ullrich, J, Herrmann, S, Schaller, G, Schopper, F, Soltau, H, Kuhnel, K.-U, Messerschmidt, M, Bozek, J.D, Hau-Riege, S.P, Frank, M, Hampton, C.Y, Sierra, R, Starodub, D, Williams, G.J, Hajdu, J, Timneanu, N, Seibert, M.M, Andreasson, J, Rocker, A, Jonsson, O, Svenda, M, Stern, S, Nass, K, Andritschke, R, Schroter, C.-D, Krasniqi, F, Bott, M, Schmidt, K.E, Wang, X, Grotjohann, I, Holton, J.M, Barends, T.R.M, Neutze, R, Marchesini, S, Fromme, R, Schorb, S, Rupp, D, Adolph, M, Gorkhover, T, Andersson, I, Hirsemann, H, Potdevin, G, Graafsma, H, Nilsson, B, Spence, J.C.H. | | 登録日 | 2010-10-21 | | 公開日 | 2011-02-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (8.984 Å) | | 主引用文献 | Femtosecond X-ray protein nanocrystallography.
Nature, 470, 2011
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4NAL
 | | Arabidopsis thaliana IspD in complex with tribromodichloro-pseudilin | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, ... | | 著者 | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | 登録日 | 2013-10-22 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAI
 | | Arabidopsis thaliana IspD apo | | 分子名称: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | 著者 | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | 登録日 | 2013-10-22 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAK
 | | Arabidopsis thaliana IspD in complex with pentabromo-pseudilin | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | 著者 | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | 登録日 | 2013-10-22 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAN
 | | Arabidopsis thaliana IspD in complex with tetrabromo-pseudilin | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | 著者 | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | 登録日 | 2013-10-22 | | 公開日 | 2014-01-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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7A04
 | | Structure of human CKa1 in complex with compound b | | 分子名称: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | | 著者 | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | 登録日 | 2020-08-06 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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2BAG
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with Ganstigmine | | 分子名称: | 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Lamba, D, Bartolucci, C, Siotto, M, Racchi, M, Villetti, G, Delcanale, M. | | 登録日 | 2005-10-14 | | 公開日 | 2006-08-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural Determinants of Torpedo californica Acetylcholinesterase Inhibition by the Novel and Orally Active Carbamate Based Anti-Alzheimer Drug Ganstigmine (CHF-2819)
J.Med.Chem., 49, 2006
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4ACI
 | | Structure of the C. glutamicum AcnR Crystal Form II | | 分子名称: | CITRIC ACID, GLYCEROL, HTH-TYPE TRANSCRIPTIONAL REPRESSOR ACNR, ... | | 著者 | Garcia-Nafria, J, Baumgart, M, Turkenburg, J.P, Wilkinson, A.J, Bott, M, Wilson, K.S. | | 登録日 | 2011-12-15 | | 公開日 | 2012-12-26 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Crystal and Solution Studies Reveal that the Transcriptional Regulator Acnr of Corynebacterium Glutamicum is Regulated by Citrate:Mg2+ Binding to a Non-Canonical Pocket.
J.Biol.Chem., 288, 2013
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5L8S
 | | The crystal structure of a cold-adapted acylaminoacyl peptidase reveals a novel quaternary architecture based on the arm-exchange mechanism | | 分子名称: | Amino acyl peptidase, SULFATE ION | | 著者 | Brocca, S, Ferrari, C, Barbiroli, A, Pesce, A, Lotti, M, Nardini, M. | | 登録日 | 2016-06-08 | | 公開日 | 2016-11-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A bacterial acyl aminoacyl peptidase couples flexibility and stability as a result of cold adaptation.
FEBS J., 283, 2016
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7S90
 | | Cryogenic Human Hsp90a-NTD bound to adenine | | 分子名称: | ADENINE, Heat shock protein HSP 90-alpha | | 著者 | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | 登録日 | 2021-09-20 | | 公開日 | 2022-08-03 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S8Y
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7S99
 | | Room-temperature Human Hsp90a-NTD bound to N6M | | 分子名称: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | | 著者 | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | 登録日 | 2021-09-20 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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4AF5
 | | Structure of the C. glutamicum AcnR Crystal Form I | | 分子名称: | CITRIC ACID, HTH-TYPE TRANSCRIPTIONAL REPRESSOR ACNR COMPND 2, MAGNESIUM ION | | 著者 | Garcia-Nafria, J, Baumgart, M, Turkenburg, J.P, Wilkinson, A.J, Bott, M, Wilson, K.S. | | 登録日 | 2012-01-17 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal and Solution Studies Reveal that the Transcriptional Regulator Acnr of Corynebacterium Glutamicum is Regulated by Citrate:Mg2+ Binding to a Non-Canonical Pocket.
J.Biol.Chem., 288, 2013
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7S8Z
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7S9G
 | | Room-temperature Human Hsp90a-NTD bound to BIIB021 | | 分子名称: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | 著者 | Stachowski, T.R, Vanarotti, M, Fischer, M. | | 登録日 | 2021-09-21 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9F
 | | Cryogenic Human Hsp90a-NTD bound to BIIB021 | | 分子名称: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | 著者 | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | | 登録日 | 2021-09-20 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S95
 | | Room-temperature Human Hsp90a-NTD bound to adenine | | 分子名称: | ADENINE, Heat shock protein HSP 90-alpha | | 著者 | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | 登録日 | 2021-09-20 | | 公開日 | 2022-08-03 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9I
 | | Room-temperature Human Hsp90a-NTD bound to EC144 | | 分子名称: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha | | 著者 | Stachowski, T.R, Vanarotti, M, Fischer, M. | | 登録日 | 2021-09-21 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S98
 | | Cryogenic Human Hsp90a-NTD bound to N6M | | 分子名称: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | | 著者 | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | 登録日 | 2021-09-20 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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