8JUE
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![BU of 8jue by Molmil](/molmil-images/mine/8jue) | Crystal structure of glutaminase C in complex with compound 11 | Descriptor: | 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | Authors: | Wang, X, Hanyu, S, Tingting, D. | Deposit date: | 2023-06-26 | Release date: | 2023-10-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8JUB
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![BU of 8jub by Molmil](/molmil-images/mine/8jub) | Crystal structure of glutaminase C in complex with compound 27 | Descriptor: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid, Glutaminase kidney isoform, mitochondrial | Authors: | Wang, X, Hanyu, S, Tingting, D. | Deposit date: | 2023-06-26 | Release date: | 2023-10-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors. Acs Med.Chem.Lett., 14, 2023
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5W26
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![BU of 5w26 by Molmil](/molmil-images/mine/5w26) | INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 4-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID | Descriptor: | (2R,3R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Streltsov, V.A, Mckimm-Breschkin, J, Barrett, S, Pilling, P, Hader, S, Watt, A.G. | Deposit date: | 2017-06-05 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-acetylneuraminic Acid Derivatives. J. Med. Chem., 61, 2018
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5W2U
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![BU of 5w2u by Molmil](/molmil-images/mine/5w2u) | INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 7-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID | Descriptor: | (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid, (2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Streltsov, V.A, Mckimm-Breschkin, J, Barrett, S, Pilling, P, Hader, S, Watt, A.G. | Deposit date: | 2017-06-06 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-acetylneuraminic Acid Derivatives. J. Med. Chem., 61, 2018
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5W2W
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![BU of 5w2w by Molmil](/molmil-images/mine/5w2w) | INFLUENZA VIRUS NEURAMINIDASE N9 IN COMPLEX WITH 8-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID | Descriptor: | (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid, (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Streltsov, V.A, Mckimm-Breschkin, J, Barrett, S, Pilling, P, Hader, S, Watt, A.G. | Deposit date: | 2017-06-07 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and Functional Analysis of Anti-Influenza Activity of 4-, 7-, 8- and 9-Deoxygenated 2,3-Difluoro- N-acetylneuraminic Acid Derivatives. J. Med. Chem., 61, 2018
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6DHP
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![BU of 6dhp by Molmil](/molmil-images/mine/6dhp) | RT XFEL structure of the three-flash state of Photosystem II (3F, S0-rich) at 2.04 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: | Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K. | Deposit date: | 2018-05-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structures of the intermediates of Kok's photosynthetic water oxidation clock. Nature, 563, 2018
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6DHH
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![BU of 6dhh by Molmil](/molmil-images/mine/6dhh) | RT XFEL structure of Photosystem II 400 microseconds after the second illumination at 2.2 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: | Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K. | Deposit date: | 2018-05-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structures of the intermediates of Kok's photosynthetic water oxidation clock. Nature, 563, 2018
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5M7M
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![BU of 5m7m by Molmil](/molmil-images/mine/5m7m) | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | Descriptor: | CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, IODIDE ION, ... | Authors: | Wolhkoning, A, Fleury, D, Leonard, P, Triballeau, N, Mollat, P, Vercheval, L. | Deposit date: | 2016-10-28 | Release date: | 2017-08-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors. J. Med. Chem., 60, 2017
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5MHP
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![BU of 5mhp by Molmil](/molmil-images/mine/5mhp) | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Fleury, D, Mueller, I, Lamers, M, Triballeau, N, Mollat, P, Vercheval, L. | Deposit date: | 2016-11-25 | Release date: | 2017-08-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis. J. Med. Chem., 60, 2017
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4OEA
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![BU of 4oea by Molmil](/molmil-images/mine/4oea) | Crystal structure of AR-LBD | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-12 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OFR
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![BU of 4ofr by Molmil](/molmil-images/mine/4ofr) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-15 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OFU
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![BU of 4ofu by Molmil](/molmil-images/mine/4ofu) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-15 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OK1
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![BU of 4ok1 by Molmil](/molmil-images/mine/4ok1) | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, R-BICALUTAMIDE, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-21 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OIU
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![BU of 4oiu by Molmil](/molmil-images/mine/4oiu) | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, HYDROXYFLUTAMIDE, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-20 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OKT
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![BU of 4okt by Molmil](/molmil-images/mine/4okt) | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, R-BICALUTAMIDE, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-22 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OLM
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![BU of 4olm by Molmil](/molmil-images/mine/4olm) | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, R-BICALUTAMIDE, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-24 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OJB
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![BU of 4ojb by Molmil](/molmil-images/mine/4ojb) | Crystal structure of W741L-AR-LBD | Descriptor: | Androgen receptor, R-BICALUTAMIDE | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-21 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OKX
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![BU of 4okx by Molmil](/molmil-images/mine/4okx) | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, R-BICALUTAMIDE, SULFATE ION, ... | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-23 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OEZ
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![BU of 4oez by Molmil](/molmil-images/mine/4oez) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, SULFATE ION, ... | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-14 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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3CG5
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![BU of 3cg5 by Molmil](/molmil-images/mine/3cg5) | |
6EA2
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![BU of 6ea2 by Molmil](/molmil-images/mine/6ea2) | |
6EAA
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![BU of 6eaa by Molmil](/molmil-images/mine/6eaa) | |
6B8J
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![BU of 6b8j by Molmil](/molmil-images/mine/6b8j) | |
5V4E
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![BU of 5v4e by Molmil](/molmil-images/mine/5v4e) | Engineered human IgG Fc domain glyco801 (Fc801) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, W, Marshall, N, Zhang, Y.J. | Deposit date: | 2017-03-09 | Release date: | 2017-06-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.216 Å) | Cite: | IgG Fc domains that bind C1q but not effector Fc gamma receptors delineate the importance of complement-mediated effector functions. Nat. Immunol., 18, 2017
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1M0L
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![BU of 1m0l by Molmil](/molmil-images/mine/1m0l) | BACTERIORHODOPSIN/LIPID COMPLEX AT 1.47 A RESOLUTION | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, 2,10,23-TRIMETHYL-TETRACOSANE, BACTERIORHODOPSIN, ... | Authors: | Lanyi, J.K. | Deposit date: | 2002-06-13 | Release date: | 2002-09-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic structure of the K intermediate of bacteriorhodopsin: conservation of free energy after photoisomerization of the retinal. J.Mol.Biol., 321, 2002
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