6GOG
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![BU of 6gog by Molmil](/molmil-images/mine/6gog) | KRAS-169 Q61H GPPNHP | Descriptor: | CITRIC ACID, GTPase KRas, MAGNESIUM ION, ... | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | Deposit date: | 2018-06-01 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7U29
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![BU of 7u29 by Molmil](/molmil-images/mine/7u29) | Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2022-02-23 | Release date: | 2022-03-09 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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6VNT
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![BU of 6vnt by Molmil](/molmil-images/mine/6vnt) | Tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and sodium ion at the metal coordination site at 1.25 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... | Authors: | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | Deposit date: | 2020-01-29 | Release date: | 2021-02-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and sodium ion at the metal coordination site at 1.25 Angstrom resolution. To be Published
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7U28
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![BU of 7u28 by Molmil](/molmil-images/mine/7u28) | Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | Deposit date: | 2022-02-23 | Release date: | 2022-03-09 | Last modified: | 2022-06-15 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants. J.Biol.Chem., 298, 2022
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8TTM
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![BU of 8ttm by Molmil](/molmil-images/mine/8ttm) | IgG1 Fc Heterodimer combYSelect1 | Descriptor: | 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, Immunoglobulin gamma-1 heavy chain | Authors: | Azzam, T, Du, J.J, Sundberg, E.J. | Deposit date: | 2023-08-14 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers. Sci Adv, 10, 2024
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8TUD
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![BU of 8tud by Molmil](/molmil-images/mine/8tud) | IgG1 Fc Heterodimer combYSelect2 | Descriptor: | 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, Immunoglobulin gamma-1 heavy chain | Authors: | Azzam, T, Du, J.J, Sundberg, E.J. | Deposit date: | 2023-08-16 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers. Sci Adv, 10, 2024
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7BB2
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![BU of 7bb2 by Molmil](/molmil-images/mine/7bb2) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2020-12-16 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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5MQV
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![BU of 5mqv by Molmil](/molmil-images/mine/5mqv) | Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide | Descriptor: | 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Brunstein, E, Baumann, U. | Deposit date: | 2016-12-20 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules, 22, 2017
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7MPK
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![BU of 7mpk by Molmil](/molmil-images/mine/7mpk) | Crystal structure of TagA with UDP-GlcNAc | Descriptor: | N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | Deposit date: | 2021-05-04 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.993 Å) | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021
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6Q1F
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![BU of 6q1f by Molmil](/molmil-images/mine/6q1f) | Atomic structure of the Human Herpesvirus 6B Capsid and Capsid-Associated Tegument Complexes | Descriptor: | Large structural phosphoprotein, Major capsid protein, Small capsomere-interacting protein, ... | Authors: | Zhang, Y.B, Liu, W, Li, Z.H, Kumar, V, Alvarez-Cabrera, A.L, Leibovitch, E, Cui, Y.X, Mei, Y, Bi, G.Q, Jacobson, S, Zhou, Z.H. | Deposit date: | 2019-08-03 | Release date: | 2019-12-11 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (9 Å) | Cite: | Atomic structure of the human herpesvirus 6B capsid and capsid-associated tegument complexes. Nat Commun, 10, 2019
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7MGM
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![BU of 7mgm by Molmil](/molmil-images/mine/7mgm) | Structure of yeast cytoplasmic dynein with AAA3 Walker B mutation bound to Lis1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Lahiri, I, Reimer, J.M, Leschziner, A.E. | Deposit date: | 2021-04-12 | Release date: | 2022-01-19 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis for cytoplasmic dynein-1 regulation by Lis1. Elife, 11, 2022
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6Q9Z
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![BU of 6q9z by Molmil](/molmil-images/mine/6q9z) | Crystal structure of the pathological G167R variant of calcium-free human gelsolin, | Descriptor: | GLYCEROL, Gelsolin, SULFATE ION | Authors: | Boni, F, Scalone, E, Milani, M, Eloise, M, de Rosa, M. | Deposit date: | 2018-12-18 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | The structure of N184K amyloidogenic variant of gelsolin highlights the role of the H-bond network for protein stability and aggregation properties. Eur.Biophys.J., 49, 2020
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8A64
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![BU of 8a64 by Molmil](/molmil-images/mine/8a64) | cryoEM structure of the catalytically inactive EndoS from S. pyogenes in complex with the Fc region of immunoglobulin G1. | Descriptor: | Endo-beta-N-acetylglucosaminidase F2, Immunoglobulin gamma-1 heavy chain, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Trastoy, B, Cifuente, J.O, Du, J.J, Sundberg, E.J, Guerin, M.E. | Deposit date: | 2022-06-16 | Release date: | 2023-04-05 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Mechanism of antibody-specific deglycosylation and immune evasion by Streptococcal IgG-specific endoglycosidases. Nat Commun, 14, 2023
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6VZU
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![BU of 6vzu by Molmil](/molmil-images/mine/6vzu) | TTLL6 bound to alpha-elongation analog | Descriptor: | (2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid, (2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Mahalingan, K.K, Keenen, E.K, Strickland, M, Li, Y, Liu, Y, Ball, H.B, Tanner, M.E, Tjandra, N, Roll-Mecak, A. | Deposit date: | 2020-02-28 | Release date: | 2020-08-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for polyglutamate chain initiation and elongation by TTLL family enzymes. Nat.Struct.Mol.Biol., 27, 2020
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6QBF
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![BU of 6qbf by Molmil](/molmil-images/mine/6qbf) | Crystal structure of the pathological D187N variant of calcium-free human gelsolin. | Descriptor: | GLYCEROL, Gelsolin, SODIUM ION, ... | Authors: | Scalone, E, Boni, F, Milani, M, Eloise, M, de Rosa, M. | Deposit date: | 2018-12-21 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.499 Å) | Cite: | The structure of N184K amyloidogenic variant of gelsolin highlights the role of the H-bond network for protein stability and aggregation properties. Eur.Biophys.J., 49, 2020
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6FK0
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![BU of 6fk0 by Molmil](/molmil-images/mine/6fk0) | |
7ZUJ
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![BU of 7zuj by Molmil](/molmil-images/mine/7zuj) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 6Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUL
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![BU of 7zul by Molmil](/molmil-images/mine/7zul) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, Penicillin-binding protein 1b | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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7ZUK
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![BU of 7zuk by Molmil](/molmil-images/mine/7zuk) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 7Az - Streptococcus pneumoniae R6 | Descriptor: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Flanders, P.L, Contreras-Martel, C, Martins, A, Brown, N.W, Shirley, J.D, Nauta, K.M, Dessen, A, Carlson, E.E, Ambrose, E.A. | Deposit date: | 2022-05-12 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol., 17, 2022
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8IRV
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![BU of 8irv by Molmil](/molmil-images/mine/8irv) | Dopamine Receptor D5R-Gs-Rotigotine complex | Descriptor: | CHOLESTEROL, 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: | Xu, P, Huang, S, Zhuang, Y, Mao, C, Zhang, Y, Wang, Y, Li, H, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2023-03-19 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural genomics of the human dopamine receptor system. Cell Res., 33, 2023
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8IRT
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![BU of 8irt by Molmil](/molmil-images/mine/8irt) | Dopamine Receptor D3R-Gi-Rotigotine complex | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Xu, P, Huang, S, Zhuang, Y, Mao, C, Zhang, Y, Wang, Y, Li, H, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2023-03-19 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural genomics of the human dopamine receptor system. Cell Res., 33, 2023
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8IRS
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![BU of 8irs by Molmil](/molmil-images/mine/8irs) | Dopamine Receptor D2R-Gi-Rotigotine complex | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Xu, P, Huang, S, Zhuang, Y, Mao, C, Zhang, Y, Wang, Y, Li, H, Jiang, Y, Zhang, Y, Xu, H.E. | Deposit date: | 2023-03-19 | Release date: | 2023-06-07 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural genomics of the human dopamine receptor system. Cell Res., 33, 2023
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1W0K
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![BU of 1w0k by Molmil](/molmil-images/mine/1w0k) | ADP inhibited bovine F1-ATPase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP SYNTHASE ALPHA CHAIN HEART ISOFORM, MITOCHONDRIAL PRECURSOR, ... | Authors: | Kagawa, R, Montgomery, M.G, Braig, K, Walker, J.E, Leslie, A.G.W. | Deposit date: | 2004-06-08 | Release date: | 2004-07-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | The Structure of Bovine F1-ATPase Inhibited by Adp and Beryllium Fluoride Embo J., 23, 2004
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6FKL
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![BU of 6fkl by Molmil](/molmil-images/mine/6fkl) | Tubulin-TUB015 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione, CALCIUM ION, ... | Authors: | Prota, A.E, Steinmetz, M.O, Priego, E.-M. | Deposit date: | 2018-01-24 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design. Sci Rep, 8, 2018
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4ZVZ
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![BU of 4zvz by Molmil](/molmil-images/mine/4zvz) | Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid | Descriptor: | (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | Authors: | Chattopadhyay, D, Swingle, M.R, Salter, E.A, Wierzbicki, A, Honkanen, R.E. | Deposit date: | 2015-05-18 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C. Biochem. Pharmacol., 109, 2016
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