7SEG
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![BU of 7seg by Molmil](/molmil-images/mine/7seg) | Crystal structure of the complex of CD16A bound by an anti-CD16A Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Kiefer, J.R, Wallweber, H.A, Polson, A.G. | Deposit date: | 2021-09-30 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.156 Å) | Cite: | A BCMA/CD16A bispecific innate cell engager for the treatment of multiple myeloma. Leukemia, 36, 2022
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5I3Z
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5TID
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![BU of 5tid by Molmil](/molmil-images/mine/5tid) | X-ray structure of acyl-CoA thioesterase I, TesA, mutant M141L/Y145K/L146K at pH 5 in complex with octanoic acid | Descriptor: | Acyl-CoA thioesterase I, OCTANOIC ACID (CAPRYLIC ACID) | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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5TIC
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![BU of 5tic by Molmil](/molmil-images/mine/5tic) | X-ray structure of wild-type E. coli Acyl-CoA thioesterase I at pH 5 | Descriptor: | Acyl-CoA thioesterase I, CHLORIDE ION | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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6EZQ
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![BU of 6ezq by Molmil](/molmil-images/mine/6ezq) | human Serum Albumin complexed with NBD-C12 fatty acid | Descriptor: | 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid, Serum albumin | Authors: | Wenskowsky, L, Liesum, A, Schreuder, H.A. | Deposit date: | 2017-11-16 | Release date: | 2017-12-13 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin. Angew. Chem. Int. Ed. Engl., 57, 2018
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5U9D
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![BU of 5u9d by Molmil](/molmil-images/mine/5u9d) | Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library | Descriptor: | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cuozzo, J.W, Centrella, P.A, Gikunju, D, Habeshian, S, Hupp, C.D, Keefe, A.D, Sigel, E, Soutter, H.H, Thomson, H.A, Zhang, Y, Clark, M.A. | Deposit date: | 2016-12-16 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library. Chembiochem, 18, 2017
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5I4B
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6F5K
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![BU of 6f5k by Molmil](/molmil-images/mine/6f5k) | Crystal structure of laccase from Myceliophthora thermophila | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Ernst, H.A, Joergensen, L.J, Piontek, K, Bukh, C, Oestergaard, L.H, Larsen, S, Bjerrum, M.J. | Deposit date: | 2017-12-01 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | A comparative structural analysis of the surface properties of asco-laccases. Plos One, 13, 2018
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6FFQ
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![BU of 6ffq by Molmil](/molmil-images/mine/6ffq) | Solution NMR structure of CBM64 from S.thermophila | Descriptor: | Glycosyl hydrolase family 5 cellulase CBM64 | Authors: | Heikkinen, H.A, Iwai, H. | Deposit date: | 2018-01-09 | Release date: | 2019-01-30 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | NMR Structure Determinations of Small Proteins Using only One Fractionally 20% 13 C- and Uniformly 100% 15 N-Labeled Sample. Molecules, 26, 2021
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6FFU
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5UG3
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![BU of 5ug3 by Molmil](/molmil-images/mine/5ug3) | NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A.K, Leffler, A.E, Zebroski, H.A, Powell, S.R, Kuryatov, A, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG5
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![BU of 5ug5 by Molmil](/molmil-images/mine/5ug5) | NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A, Leffler, A.E, Kuryatov, A, Zebroski, H.A, Powell, S.R, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6FIP
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5TIF
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![BU of 5tif by Molmil](/molmil-images/mine/5tif) | x-ray structure of acyl-CoA thioesterase I, TesA, triple mutant M141L/Y145K/L146K in complex with octanoic acid | Descriptor: | Acyl-CoA thioesterase I, DI(HYDROXYETHYL)ETHER, OCTANOIC ACID (CAPRYLIC ACID) | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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5I48
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6FKG
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![BU of 6fkg by Molmil](/molmil-images/mine/6fkg) | Crystal structure of the M.tuberculosis MbcT-MbcA toxin-antitoxin complex. | Descriptor: | GLYCEROL, Rv1989c (MbcT), Rv1990c (MbcA) | Authors: | Freire, D.M, Cianci, M, Pogenberg, V, Schneider, T.R, Wilmanns, M, Parret, A.H.A. | Deposit date: | 2018-01-24 | Release date: | 2019-02-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An NAD+Phosphorylase Toxin Triggers Mycobacterium tuberculosis Cell Death. Mol.Cell, 73, 2019
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4RAG
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![BU of 4rag by Molmil](/molmil-images/mine/4rag) | CRYSTAL STRUCTURE of PPC2A-D38K | Descriptor: | MANGANESE (II) ION, Protein phosphatase 1A | Authors: | Pan, C, Tang, J.Y, Xu, Y.F, Xiao, P, Liu, H.D, Wang, H.A, Wang, W.B, Meng, F.G, Yu, X, Sun, J.P. | Deposit date: | 2014-09-10 | Release date: | 2015-08-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The catalytic role of the M2 metal ion in PP2C alpha Sci Rep, 5, 2015
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5TIE
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![BU of 5tie by Molmil](/molmil-images/mine/5tie) | x-ray structure of acyl-CoA thioesterase I, TesA, mutant M141L/Y145K/L146K at pH 7.5 in complex with octanoic acid | Descriptor: | Acyl-CoA thioesterase I, OCTANOIC ACID (CAPRYLIC ACID) | Authors: | Thoden, J.B, Holden, H.M, Grisewood, M.J, Hernandez Lozada, N.J, Gifford, N.P, Mendez-Perez, D, Schoenberger, H.A, Allan, M.F, Pfleger, B.F, Marines, C.D. | Deposit date: | 2016-10-02 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Computational Redesign of Acyl-ACP Thioesterase with Improved Selectivity toward Medium-Chain-Length Fatty Acids. ACS Catal, 7, 2017
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6GB1
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![BU of 6gb1 by Molmil](/molmil-images/mine/6gb1) | Crystal structure of the GLP1 receptor ECD with Peptide 11 | Descriptor: | Glucagon-like peptide 1 receptor, HEXANE-1,6-DIOL, Peptide 11, ... | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2018-04-13 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations. J. Med. Chem., 61, 2018
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5K3O
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![BU of 5k3o by Molmil](/molmil-images/mine/5k3o) | Wolinella succinogenes L-asparaginase P121 and L-Aspartic acid | Descriptor: | ASPARTIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-19 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5K45
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![BU of 5k45 by Molmil](/molmil-images/mine/5k45) | Wolinella succinogenes L-asparaginase P121 + L-Glutamic acid | Descriptor: | GLUTAMIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-20 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5K4H
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![BU of 5k4h by Molmil](/molmil-images/mine/5k4h) | Wolinella succinogenes L-asparaginase S121 + L-Glutamic acid | Descriptor: | GLUTAMIC ACID, L-asparaginase | Authors: | Nguyen, H.A, Lave, A. | Deposit date: | 2016-05-20 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity. Sci Rep, 7, 2017
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5HW0
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5K4G
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4RAF
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![BU of 4raf by Molmil](/molmil-images/mine/4raf) | Crystal structure of PP2Ca-D38A | Descriptor: | MANGANESE (II) ION, Protein phosphatase 1A | Authors: | Pan, C, Tang, J.Y, Xu, Y.F, Xiao, P, Liu, H.D, Wang, H.A, Wang, W.B, Meng, F.G, Yu, X, Sun, J.P. | Deposit date: | 2014-09-10 | Release date: | 2015-08-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | The catalytic role of the M2 metal ion in PP2C alpha Sci Rep, 5, 2015
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