8PFU
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![BU of 8pfu by Molmil](/molmil-images/mine/8pfu) | X-ray structure of the adduct formed upon reaction of Lysozyme with K3[Ru2(CO3)4] in condition A | Descriptor: | 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one, CARBONATE ION, Lysozyme C, ... | Authors: | Teran, A, Ferraro, G, Merlino, A. | Deposit date: | 2023-06-16 | Release date: | 2023-07-19 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front, 2023
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8PFT
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![BU of 8pft by Molmil](/molmil-images/mine/8pft) | X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition A | Descriptor: | 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one, CHLORIDE ION, Lysozyme C, ... | Authors: | Teran, A, Ferraro, G, Merlino, A. | Deposit date: | 2023-06-16 | Release date: | 2023-07-19 | Method: | X-RAY DIFFRACTION (1.304 Å) | Cite: | Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front, 2023
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8PFW
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8PFX
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![BU of 8pfx by Molmil](/molmil-images/mine/8pfx) | X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition B | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one, FORMIC ACID, ... | Authors: | Teran, A, Ferraro, G, Merlino, A. | Deposit date: | 2023-06-16 | Release date: | 2023-07-19 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front, 2023
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7ZCE
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![BU of 7zce by Molmil](/molmil-images/mine/7zce) | |
7ZCF
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7ZB9
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![BU of 7zb9 by Molmil](/molmil-images/mine/7zb9) | Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole in the absence of glycerol (NoCryo) | Descriptor: | CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, MAGNESIUM ION, ... | Authors: | Bukhdruker, S, Varaksa, T, Marin, E, Gilep, A, Strushkevich, N, Borshchevskiy, V. | Deposit date: | 2022-03-23 | Release date: | 2023-01-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structural insights into the effects of glycerol on ligand binding to cytochrome P450. Acta Crystallogr D Struct Biol, 79, 2023
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7Z62
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![BU of 7z62 by Molmil](/molmil-images/mine/7z62) | Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside | Descriptor: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Varrot, A. | Deposit date: | 2022-03-10 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties. Eur.J.Med.Chem., 247, 2022
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7Z63
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7YTB
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![BU of 7ytb by Molmil](/molmil-images/mine/7ytb) | Crystal structure of Kin4B8 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Kin4B8, RETINAL | Authors: | Murakoshi, S, Chazan, A, Shihoya, W, Beja, O, Nureki, O. | Deposit date: | 2022-08-14 | Release date: | 2023-03-15 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Phototrophy by antenna-containing rhodopsin pumps in aquatic environments. Nature, 615, 2023
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5OTC
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4R90
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![BU of 4r90 by Molmil](/molmil-images/mine/4r90) | Anti CD70 Llama glama Fab 27B3 | Descriptor: | Anti CD70 Llama glama Fab 27B3 Heavy chain, Anti CD70 Llama glama Fab 27B3 Light chain, CALCIUM ION, ... | Authors: | Klarenbeek, A, El Mazouari, K, Desmyter, A, Blanchetot, C, Hultberg, A, Roovers, R.C, Cambillau, C, Spinelli, S, Del-Favero, J, Verrips, T, de Haard, H, Achour, I. | Deposit date: | 2014-09-03 | Release date: | 2015-06-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.746 Å) | Cite: | Camelid Ig V genes reveal significant human homology not seen in therapeutic target genes, providing for a powerful therapeutic antibody platform. MAbs, 7, 2015
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5OT9
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8F4H
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![BU of 8f4h by Molmil](/molmil-images/mine/8f4h) | RT XFEL structure of Photosystem II 1200 microseconds after the third illumination at 2.10 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8F4F
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![BU of 8f4f by Molmil](/molmil-images/mine/8f4f) | RT XFEL structure of Photosystem II 500 microseconds after the third illumination at 2.03 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8F4C
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![BU of 8f4c by Molmil](/molmil-images/mine/8f4c) | RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.00 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8EZ5
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![BU of 8ez5 by Molmil](/molmil-images/mine/8ez5) | RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.09 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-10-31 | Release date: | 2023-03-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8F4K
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![BU of 8f4k by Molmil](/molmil-images/mine/8f4k) | RT XFEL structure of the three-flash state of Photosystem II (3F, S0-rich) at 2.16 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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4R6R
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![BU of 4r6r by Molmil](/molmil-images/mine/4r6r) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, 4-nitrophenyl beta-D-galactopyranoside, Agglutinin alpha chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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8F4I
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![BU of 8f4i by Molmil](/molmil-images/mine/8f4i) | RT XFEL structure of Photosystem II 2000 microseconds after the third illumination at 2.00 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8F4D
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![BU of 8f4d by Molmil](/molmil-images/mine/8f4d) | RT XFEL structure of Photosystem II 50 microseconds after the third illumination at 2.15 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8C14
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![BU of 8c14 by Molmil](/molmil-images/mine/8c14) | Aurora A kinase in complex with TPX2-inhibitor 9 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8C1D
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![BU of 8c1d by Molmil](/molmil-images/mine/8c1d) | Aurora A kinase in complex with TPX2-inhibitor 9 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.115 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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8F4E
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![BU of 8f4e by Molmil](/molmil-images/mine/8f4e) | RT XFEL structure of Photosystem II 250 microseconds after the third illumination at 2.09 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K. | Deposit date: | 2022-11-10 | Release date: | 2023-03-22 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural evidence for intermediates during O 2 formation in photosystem II. Nature, 617, 2023
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8C1H
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![BU of 8c1h by Molmil](/molmil-images/mine/8c1h) | Aurora A kinase in complex with TPX2-inhibitor 8 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
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