4L7J
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![BU of 4l7j by Molmil](/molmil-images/mine/4l7j) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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6NAF
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![BU of 6naf by Molmil](/molmil-images/mine/6naf) | De novo designed homo-trimeric amantadine-binding protein | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, SODIUM ION, amantadine-binding protein | Authors: | Selvaraj, B, Park, J, Cuneo, M.J, Myles, D.A.A, Baker, D. | Deposit date: | 2018-12-05 | Release date: | 2019-12-18 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.923 Å), X-RAY DIFFRACTION | Cite: | De novo design of a homo-trimeric amantadine-binding protein. Elife, 8, 2019
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6NUK
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![BU of 6nuk by Molmil](/molmil-images/mine/6nuk) | De novo designed protein Ferredog-Diesel | Descriptor: | Ferredog-Diesel | Authors: | Koepnick, B, Bick, M.J, DiMaio, F, Norgard-Solano, T, Baker, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | De novo protein design by citizen scientists. Nature, 570, 2019
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5D12
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![BU of 5d12 by Molmil](/molmil-images/mine/5d12) | Kinase domain of cSrc in complex with RL40 | Descriptor: | N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Becker, C, Richters, A, Engel, J, Rauh, D. | Deposit date: | 2015-08-03 | Release date: | 2015-09-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach. J.Med.Chem., 58, 2015
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6XS4
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![BU of 6xs4 by Molmil](/molmil-images/mine/6xs4) | Crystal structure of glycyl radical enzyme ECL_02896 from Enterobacter cloacae subsp. cloacae | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Formate C-acetyltransferase | Authors: | Valleau, D, Evdokimova, E, Stogios, P.J, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of glycyl radical enzyme ECL_02896 from Enterobacter cloacae subsp. cloacae. To Be Published
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5D6F
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![BU of 5d6f by Molmil](/molmil-images/mine/5d6f) | Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31b | Descriptor: | (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate, 1,2-ETHANEDIOL, COBALT (II) ION, ... | Authors: | Janowski, R, Miller, A.K, Niessing, D. | Deposit date: | 2015-08-12 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity. Acs Chem.Biol., 11, 2016
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6XWK
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![BU of 6xwk by Molmil](/molmil-images/mine/6xwk) | Crystal structure of Phormidium rubidum phycocyanin | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IMIDAZOLE, ... | Authors: | Sonani, R.R, Roszak, A.W, Cogdell, R.J, Madamwar, D, Liu, H, Gross, M.L, Blankenship, R.E. | Deposit date: | 2020-01-23 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Revisiting high-resolution crystal structure of Phormidium rubidum phycocyanin. Photosyn. Res., 144, 2020
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6VXX
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![BU of 6vxx by Molmil](/molmil-images/mine/6vxx) | Structure of the SARS-CoV-2 spike glycoprotein (closed state) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Walls, A.C, Park, Y.J, Tortorici, M.A, Wall, A, Seattle Structural Genomics Center for Infectious Disease (SSGCID), McGuire, A.T, Veesler, D. | Deposit date: | 2020-02-25 | Release date: | 2020-03-11 | Last modified: | 2021-01-27 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein. Cell, 181, 2020
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6NIN
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![BU of 6nin by Molmil](/molmil-images/mine/6nin) | Rhodobacter sphaeroides bc1 with STIGMATELLIN A | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Cytochrome b, Cytochrome c1, ... | Authors: | Xia, D, Zhou, F, Esser, L. | Deposit date: | 2018-12-31 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Crystal structure of bacterial cytochromebc1in complex with azoxystrobin reveals a conformational switch of the Rieske iron-sulfur protein subunit. J.Biol.Chem., 294, 2019
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6YYL
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![BU of 6yyl by Molmil](/molmil-images/mine/6yyl) | Crystal structure of S. pombe Mei2 RRM3 domain | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Meiosis protein mei2, ... | Authors: | Graille, M, Hazra, D. | Deposit date: | 2020-05-05 | Release date: | 2020-12-23 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A scaffold lncRNA shapes the mitosis to meiosis switch. Nat Commun, 12, 2021
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5D4P
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![BU of 5d4p by Molmil](/molmil-images/mine/5d4p) | Structure of CPII bound to ADP and bicarbonate, from Thiomonas intermedia K12 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BICARBONATE ION, Putative Nitrogen regulatory protein P-II GlnB | Authors: | Wheatley, N.M, Ngo, J, Cascio, D, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2015-08-08 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A PII-Like Protein Regulated by Bicarbonate: Structural and Biochemical Studies of the Carboxysome-Associated CPII Protein. J.Mol.Biol., 428, 2016
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6W1Q
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![BU of 6w1q by Molmil](/molmil-images/mine/6w1q) | RT XFEL structure of Photosystem II 50 microseconds after the second illumination at 2.27 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: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2020-03-04 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism. Proc.Natl.Acad.Sci.USA, 117, 2020
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6W2R
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![BU of 6w2r by Molmil](/molmil-images/mine/6w2r) | Junction 19, DHR54-DHR79 | Descriptor: | Junction 19 DHR54-DHR79 | Authors: | Bick, M.J, Brunette, T.J, Baker, D. | Deposit date: | 2020-03-08 | Release date: | 2020-04-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.344 Å) | Cite: | Modular repeat protein sculpting using rigid helical junctions. Proc.Natl.Acad.Sci.USA, 117, 2020
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5D10
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![BU of 5d10 by Molmil](/molmil-images/mine/5d10) | Kinase domain of cSrc in complex with RL236 | Descriptor: | N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D. | Deposit date: | 2015-08-03 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach. J.Med.Chem., 58, 2015
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6Z43
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![BU of 6z43 by Molmil](/molmil-images/mine/6z43) | Cryo-EM Structure of SARS-CoV-2 Spike : H11-D4 Nanobody Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody, ... | Authors: | Ruza, R.R, Duyvesteyn, H.M.E, Shah, P, Carrique, L, Ren, J, Malinauskas, T, Zhou, D, Stuart, D.I, Naismith, J.H. | Deposit date: | 2020-05-22 | Release date: | 2020-06-03 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for a potent neutralising single-domain antibody that blocks SARS-CoV-2 binding to its receptor ACE2 To Be Published
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5D6E
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![BU of 5d6e by Molmil](/molmil-images/mine/5d6e) | Structure of human methionine aminopeptidase 2 with covalent spiroepoxytriazole inhibitor (-)-31b | Descriptor: | (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate, COBALT (II) ION, Methionine aminopeptidase 2, ... | Authors: | Janowski, R, Miller, A.K, Niessing, D. | Deposit date: | 2015-08-12 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity. Acs Chem.Biol., 11, 2016
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6ZKB
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![BU of 6zkb by Molmil](/molmil-images/mine/6zkb) | Membrane domain of closed complex I during turnover | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, ADENOSINE MONOPHOSPHATE, ... | Authors: | Kampjut, D, Sazanov, L.A. | Deposit date: | 2020-06-30 | Release date: | 2020-10-07 | Last modified: | 2020-11-11 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The coupling mechanism of mammalian respiratory complex I. Science, 370, 2020
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6W1T
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![BU of 6w1t by Molmil](/molmil-images/mine/6w1t) | RT XFEL structure of Photosystem II 250 microseconds after the second illumination at 2.01 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: | Ibrahim, M, Fransson, T, Chatterjee, R, Cheah, M.H, Hussein, R, Lassalle, L, Sutherlin, K.D, Young, I.D, Fuller, F.D, Gul, S, Kim, I.-S, Simon, P.S, de Lichtenberg, C, Chernev, P, Bogacz, I, Pham, C, Orville, A.M, Saichek, N, Northen, T.R, Batyuk, A, Carbajo, S, Alonso-Mori, R, Tono, K, Owada, S, Bhowmick, A, Bolotovski, R, Mendez, D, Moriarty, N.W, Holton, J.M, Dobbek, H, Brewster, A.S, Adams, P.D, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yachandra, V.K, Yano, J. | Deposit date: | 2020-03-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Untangling the sequence of events during the S2→ S3transition in photosystem II and implications for the water oxidation mechanism. Proc.Natl.Acad.Sci.USA, 117, 2020
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6ZKO
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![BU of 6zko by Molmil](/molmil-images/mine/6zko) | Native complex I, closed | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, ADENOSINE MONOPHOSPHATE, ... | Authors: | Kampjut, D, Sazanov, L.A. | Deposit date: | 2020-06-30 | Release date: | 2020-10-07 | Last modified: | 2020-11-11 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | The coupling mechanism of mammalian respiratory complex I. Science, 370, 2020
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6ZLI
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![BU of 6zli by Molmil](/molmil-images/mine/6zli) | CRYSTAL STRUCTURE OF KRAS-G12D IN COMPLEX WITH COMPOUND 13 AND GCP | Descriptor: | 2-[(2~{R})-piperidin-2-yl]-1~{H}-indole, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-30 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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4MC1
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![BU of 4mc1 by Molmil](/molmil-images/mine/4mc1) | HIV protease in complex with SA526P | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | Deposit date: | 2013-08-21 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis Tetrahedron, 2014
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6VZ6
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![BU of 6vz6 by Molmil](/molmil-images/mine/6vz6) | Methanococcoides burtonii cytochrome b5 domain protein (WP 011499504.1) | Descriptor: | Cytochrome b5-domain protein, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Teakel, S.L, Forwood, J.K, Aragao, D, Cahill, M.A, Marama, M. | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Methanococcoides burtonii cytochrome b5 domain protein (WP 011499504.1) To Be Published
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5DBN
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![BU of 5dbn by Molmil](/molmil-images/mine/5dbn) | Crystal structure of AtoDA complex | Descriptor: | Acetate CoA-transferase subunit alpha, Acetate CoA-transferase subunit beta, CHLORIDE ION, ... | Authors: | Arbing, M.A, Koo, C.W, Shin, A, Medrano-Soto, A, Eisenberg, D. | Deposit date: | 2015-08-21 | Release date: | 2016-08-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.549 Å) | Cite: | Crystal structure of AtoDA complex To Be Published
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6Z63
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![BU of 6z63 by Molmil](/molmil-images/mine/6z63) | FtsE structure from Streptococus pneumoniae in complex with ADP at 1.57 A resolution (spacegroup P 21) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division ATP-binding protein FtsE | Authors: | Alcorlo, M, Straume, D, Havarstein, L.S, Hermoso, J.A. | Deposit date: | 2020-05-27 | Release date: | 2020-09-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Structural Characterization of the Essential Cell Division Protein FtsE and Its Interaction with FtsX in Streptococcus pneumoniae. Mbio, 11, 2020
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5CS7
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![BU of 5cs7 by Molmil](/molmil-images/mine/5cs7) | The crystal structure of wt beta2-microglobulin at room temperature | Descriptor: | Beta-2-microglobulin | Authors: | de Rosa, M, Mota, C.S, de Sanctis, D, Bolognesi, M, Ricagno, S. | Deposit date: | 2015-07-23 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational dynamics in crystals reveal the molecular bases for D76N beta-2 microglobulin aggregation propensity. Nat Commun, 9, 2018
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