7S8Z
 
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7S9G
 | | Room-temperature Human Hsp90a-NTD bound to BIIB021 | | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | 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 | | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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 | | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9H
 | | Cryogenic Human Hsp90a-NTD bound to EC144 | | Descriptor: | 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, MAGNESIUM ION | | Authors: | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 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 | | Descriptor: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S8Y
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7S90
 | | Cryogenic Human Hsp90a-NTD bound to adenine | | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7S99
 | | Room-temperature Human Hsp90a-NTD bound to N6M | | Descriptor: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
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3ITH
 | | Crystal structure of the HIV-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor | | Descriptor: | 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Freisz, S, Bec, G, Wolff, P, Dumas, P, Radi, M, Botta, M. | | Deposit date: | 2009-08-28 | | Release date: | 2010-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action
Angew.Chem.Int.Ed.Engl., 49, 2010
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7ULK
 | | Human TRAP1 NM in complex with 42C | | Descriptor: | CALCIUM ION, Heat shock protein 75 kDa, mitochondrial, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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7ULJ
 | | Hsp90b N-terminal domain in complex with 42C | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Heat shock protein HSP 90-beta, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 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 | | Descriptor: | DIMETHYL SULFOXIDE, Endoplasmin, GLYCEROL, ... | | Authors: | Stachowski, T.R, Nithianantham, S, Vanarotti, M, Fischer, M. | | Deposit date: | 2022-04-05 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Pan-HSP90 ligand binding reveals isoform-specific differences in plasticity and water networks.
Protein Sci., 32, 2023
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3PCQ
 | | Femtosecond X-ray protein Nanocrystallography | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | 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. | | Deposit date: | 2010-10-21 | | Release date: | 2011-02-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (8.984 Å) | | Cite: | Femtosecond X-ray protein nanocrystallography.
Nature, 470, 2011
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6EIO
 | | Crystal structure of an ice binding protein from an Antarctic Biological Consortium | | Descriptor: | Antifreeze protein, GLYCEROL, SULFATE ION | | Authors: | Nardini, M, Mangiagalli, M, Nardone, V, Bar Dolev, M, Vena, V.F, Sarusi, G, Braslavsky, I, Lotti, M. | | Deposit date: | 2017-09-19 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.84 Å) | | Cite: | Structure of a bacterial ice binding protein with two faces of interaction with ice.
FEBS J., 285, 2018
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7Q21
 | | III2-IV2 respiratory supercomplex from Corynebacterium glutamicum | | Descriptor: | (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate, (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate, ... | | Authors: | Kovalova, T, Moe, A, Krol, S, Yanofsky, D.J, Bott, M, Sjostrand, D, Rubinstein, J.L, Hogbom, M, Brzezinski, P. | | Deposit date: | 2021-10-22 | | Release date: | 2022-02-02 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | The respiratory supercomplex from C. glutamicum.
Structure, 30, 2022
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7A06
 | | Structure of human CKa1 in complex with compound o | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | | Authors: | 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. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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7A04
 | | Structure of human CKa1 in complex with compound b | | Descriptor: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | | Authors: | 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. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 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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4NAL
 | | Arabidopsis thaliana IspD in complex with tribromodichloro-pseudilin | | Descriptor: | 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, ... | | Authors: | 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. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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 | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | Authors: | 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. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 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 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | 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. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | 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. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4AF5
 | | Structure of the C. glutamicum AcnR Crystal Form I | | Descriptor: | CITRIC ACID, HTH-TYPE TRANSCRIPTIONAL REPRESSOR ACNR COMPND 2, MAGNESIUM ION | | Authors: | Garcia-Nafria, J, Baumgart, M, Turkenburg, J.P, Wilkinson, A.J, Bott, M, Wilson, K.S. | | Deposit date: | 2012-01-17 | | Release date: | 2013-01-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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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4ACI
 | | Structure of the C. glutamicum AcnR Crystal Form II | | Descriptor: | CITRIC ACID, GLYCEROL, HTH-TYPE TRANSCRIPTIONAL REPRESSOR ACNR, ... | | Authors: | Garcia-Nafria, J, Baumgart, M, Turkenburg, J.P, Wilkinson, A.J, Bott, M, Wilson, K.S. | | Deposit date: | 2011-12-15 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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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