3WT7
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![BU of 3wt7 by Molmil](/molmil-images/mine/3wt7) | Crystal structure of VDR-LBD complexed with 22R-Butyl-2-methylidene-26,27-dimethyl-19,24-dinor-1 ,25-dihydroxyvitamin D3 | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | Deposit date: | 2014-04-08 | Release date: | 2014-06-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group. J.Med.Chem., 57, 2014
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6DXK
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![BU of 6dxk by Molmil](/molmil-images/mine/6dxk) | Glucocorticoid Receptor in complex with Compound 11 | Descriptor: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor | Authors: | Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S. | Deposit date: | 2018-06-29 | Release date: | 2018-10-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101). J. Med. Chem., 61, 2018
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4YKN
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![BU of 4ykn by Molmil](/molmil-images/mine/4ykn) | Pi3K alpha lipid kinase with Active Site Inhibitor | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | Authors: | Elkins, P.A. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT). Acs Med.Chem.Lett., 6, 2015
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6WMW
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![BU of 6wmw by Molmil](/molmil-images/mine/6wmw) | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | Descriptor: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | Authors: | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | Deposit date: | 2020-04-21 | Release date: | 2020-07-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice. Nat Med, 26, 2020
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8YRG
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![BU of 8yrg by Molmil](/molmil-images/mine/8yrg) | CryoEM structure of fospropofol-bound MRGPRX4-Gq complex | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Cao, C, Fay, J.F, Roth, B.L. | Deposit date: | 2024-03-21 | Release date: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | MRGPRX4 mediates phospho-drug-associated pruritus in a humanized mouse model. Sci Transl Med, 16, 2024
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7KYF
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![BU of 7kyf by Molmil](/molmil-images/mine/7kyf) | Botulism Neurooxin Light Chain A app form | Descriptor: | Bont/A1, N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide, ZINC ION | Authors: | Ortega, M.E, Salzameda, N.T. | Deposit date: | 2020-12-07 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7KYH
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![BU of 7kyh by Molmil](/molmil-images/mine/7kyh) | Botulism Neurooxin Light Chain A app form | Descriptor: | Bont/A1, N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide, ZINC ION | Authors: | Ortega, M.E, Salzameda, N.T. | Deposit date: | 2020-12-07 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7KY2
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![BU of 7ky2 by Molmil](/molmil-images/mine/7ky2) | |
5V18
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![BU of 5v18 by Molmil](/molmil-images/mine/5v18) | Structure of PHD2 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | Descriptor: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 1, FE (II) ION, ... | Authors: | Skene, R.J. | Deposit date: | 2017-03-01 | Release date: | 2017-06-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J. Med. Chem., 60, 2017
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3AUN
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![BU of 3aun by Molmil](/molmil-images/mine/3aun) | Crystal structure of the rat vitamin D receptor ligand binding domain complexed with YR335 and a synthetic peptide containing the NR2 box of DRIP 205 | Descriptor: | (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol, DRIP 205 NR2 box peptide, Vitamin D3 receptor | Authors: | Kakuda, S, Takimoto-Kamimura, M. | Deposit date: | 2011-02-10 | Release date: | 2012-02-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands Bioorg.Med.Chem.Lett., 21, 2011
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5V1B
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![BU of 5v1b by Molmil](/molmil-images/mine/5v1b) | Structure of PHD1 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | Descriptor: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 2, FE (III) ION, ... | Authors: | Skene, R.J. | Deposit date: | 2017-03-01 | Release date: | 2017-06-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J. Med. Chem., 60, 2017
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7EMF
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![BU of 7emf by Molmil](/molmil-images/mine/7emf) | Human Mediator (deletion of MED1-IDR) in a Tail-extended conformation | Descriptor: | Isoform 2 of Mediator of RNA polymerase II transcription subunit 16, Isoform 2 of Mediator of RNA polymerase II transcription subunit 8, Mediator of RNA polymerase II transcription subunit 1, ... | Authors: | Yin, X, Li, J, Wu, Z, Liu, W, Xu, Y. | Deposit date: | 2021-04-13 | Release date: | 2021-05-05 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structures of the human Mediator and Mediator-bound preinitiation complex. Science, 372, 2021
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4OOT
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![BU of 4oot by Molmil](/molmil-images/mine/4oot) | |
5IDK
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![BU of 5idk by Molmil](/molmil-images/mine/5idk) | |
5QJ1
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![BU of 5qj1 by Molmil](/molmil-images/mine/5qj1) | |
5QJ0
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![BU of 5qj0 by Molmil](/molmil-images/mine/5qj0) | |
5AWK
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![BU of 5awk by Molmil](/molmil-images/mine/5awk) | Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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5AWJ
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![BU of 5awj by Molmil](/molmil-images/mine/5awj) | Crystal structure of VDR-LBD/partial agonist complex: 22S-hexyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Inaba, Y, Nakabayashi, M, Ikura, T, Ito, N, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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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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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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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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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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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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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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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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