3HUK
 
 | | Benzylacetate in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-14 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HU9
 | | Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, NITROSOBENZENE, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT7
 | | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT6
 | | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, PHOSPHATE ION, o-cresol | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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7O0W
 | | Cryo-EM structure of the RC-dLH complex (model_1b) from Gemmatimonas phototrophica at 2.47 A | | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | | Authors: | Qian, P, Koblizek, M. | | Deposit date: | 2021-03-27 | | Release date: | 2022-03-02 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (2.47 Å) | | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem.
Sci Adv, 8, 2022
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7O0U
 | | Cryo-EM structure (model_1a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.4 A | | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | | Authors: | Qian, P, Koblizek, M. | | Deposit date: | 2021-03-27 | | Release date: | 2022-03-02 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem.
Sci Adv, 8, 2022
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7O0X
 | | Cryo-EM structure (model_2b) of the RC-dLH complex from Gemmatimonas phototrophica at 2.44 A | | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | | Authors: | Qian, P, Koblizek, M. | | Deposit date: | 2021-03-28 | | Release date: | 2022-03-02 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem.
Sci Adv, 8, 2022
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7O0V
 | | Cryo-EM structure (model_2a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.5 A | | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | | Authors: | Qian, P, Koblizek, M. | | Deposit date: | 2021-03-27 | | Release date: | 2022-03-02 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem.
Sci Adv, 8, 2022
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5JFC
 | | NADH-dependent Ferredoxin:NADP Oxidoreductase (NfnI) from Pyrococcus furiosus | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, IRON/SULFUR CLUSTER, ... | | Authors: | Zadvornyy, O.A, Schut, G.J, Nguyen, D.M, Artz, J.H, Tokmina-Lukaszewska, M, Lipscomb, G, King, P.W, Adams, M.W, Peters, J.W. | | Deposit date: | 2016-04-19 | | Release date: | 2017-04-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Mechanistic insights into energy conservation by flavin-based electron bifurcation.
Nat. Chem. Biol., 13, 2017
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5JCA
 | | NADP(H) bound NADH-dependent Ferredoxin:NADP Oxidoreductase (NfnI) from Pyrococcus furiosus | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Zadvornyy, O.A, Schut, G.J, Nguyen, D.M, Artz, J.H, Tokmina-Lukaszewska, M, Lipscomb, G, Adams, M.W, Peters, J.W. | | Deposit date: | 2016-04-14 | | Release date: | 2017-04-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic insights into energy conservation by flavin-based electron bifurcation.
Nat. Chem. Biol., 13, 2017
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2ZFU
 | | Structure of the methyltransferase-like domain of nucleomethylin | | Descriptor: | Cerebral protein 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Minami, H, Hashimoto, H, Murayama, A, Yanagisawa, J, Sato, M, Shimizu, T. | | Deposit date: | 2008-01-14 | | Release date: | 2008-12-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Epigenetic control of rDNA loci in response to intracellular energy status
Cell(Cambridge,Mass.), 133, 2008
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3HUA
 | | 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT8
 | | 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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4WP4
 | | Hev b 6.02 (hevein) extracted from surgical gloves | | Descriptor: | Pro-hevein, THIOUREA | | Authors: | Galicia, C, Rodriguez-Romero, A. | | Deposit date: | 2014-10-17 | | Release date: | 2015-03-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Impact of the vulcanization process on the structural characteristics and IgE recognition of two allergens, Hev b 2 and Hev b 6.02, extracted from latex surgical gloves.
Mol.Immunol., 65, 2015
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4X8H
 | | Crystal structure of E. coli Adenylate kinase P177A mutant | | Descriptor: | Adenylate kinase | | Authors: | Sauer-Eriksson, A.E, Kovermann, M, Aden, J, Grundstrom, C, Wolf-Watz, M, Sauer, U.H. | | Deposit date: | 2014-12-10 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for catalytically restrictive dynamics of a high-energy enzyme state.
Nat Commun, 6, 2015
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4X8L
 | | Crystal structure of E. coli Adenylate kinase P177A mutant in complex with inhibitor Ap5a | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sauer-Eriksson, A.E, Kovermann, M, Aden, J, Grundstrom, C, Wolf-Watz, M, Sauer, U.H. | | Deposit date: | 2014-12-10 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for catalytically restrictive dynamics of a high-energy enzyme state.
Nat Commun, 6, 2015
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4X8O
 | | Crystal structure of E. coli Adenylate kinase Y171W mutant in complex with inhibitor Ap5a | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sauer-Eriksson, A.E, Kovermann, M, Aden, J, Grundstrom, C, Wolf-Watz, M, Sauer, U.H. | | Deposit date: | 2014-12-10 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for catalytically restrictive dynamics of a high-energy enzyme state.
Nat Commun, 6, 2015
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7O4X
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3FC1
 | | Crystal structure of p38 kinase bound to pyrimido-pyridazinone inhibitor | | Descriptor: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, CHLORIDE ION, Mitogen-activated protein kinase 14 | | Authors: | Jacobs, M.D, Bellon, S. | | Deposit date: | 2008-11-20 | | Release date: | 2008-12-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase.
J.Med.Chem., 48, 2005
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4CD4
 | | The structure of GH26 beta-mannanase CjMan26C from Cellvibrio japonicus in complex with ManIFG | | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-1,4-BETA MANNANASE, PUTATIVE, ... | | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | | Deposit date: | 2013-10-30 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4CD6
 | | The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG | | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose | | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | | Deposit date: | 2013-10-30 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6MRG
 | | FAAH bound to non covalent inhibitor | | Descriptor: | (1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol, Fatty-acid amide hydrolase 1 | | Authors: | Saha, A, Shih, A, Mirzadegan, T, Seierstad, M. | | Deposit date: | 2018-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.
J Chem Theory Comput, 14, 2018
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1BWD
 | | INOSAMINE-PHOSPHATE AMIDINOTRANSFERASE STRB1 FROM STREPTOMYCES GRISEUS | | Descriptor: | PROTEIN (INOSAMINE-PHOSPHATE AMIDINOTRANSFERASE) | | Authors: | Fritsche, E, Bergner, A, Humm, A, Piepersberg, W, Huber, R. | | Deposit date: | 1998-09-23 | | Release date: | 1999-01-13 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of L-arginine:inosamine-phosphate amidinotransferase StrB1 from Streptomyces griseus: an enzyme involved in streptomycin biosynthesis.
Biochemistry, 37, 1998
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2RIK
 | | I-band fragment I67-I69 from titin | | Descriptor: | Titin | | Authors: | Marino, M, von Castelmur, E, Labeit, D, Labeit, S, Mayans, O. | | Deposit date: | 2007-10-11 | | Release date: | 2008-01-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A regular pattern of Ig super-motifs defines segmental flexibility as the elastic mechanism of the titin chain
Proc.Natl.Acad.Sci.Usa, 105, 2008
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4U6H
 | | Vaccinia L1/M12B9-Fab complex | | Descriptor: | Heavy chain of murine anti-vaccinia L1 IgG2a antibody M12B9, Light chain of murine anti-vaccinia L1 IgG2a antibody M12B9, Protein L1 | | Authors: | Matho, M.H, Schlossman, A, Zajonc, D.M. | | Deposit date: | 2014-07-29 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Potent neutralization of vaccinia virus by divergent murine antibodies targeting a common site of vulnerability in l1 protein.
J.Virol., 88, 2014
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