8K70
 
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6O4D
 | | Structure of ALDH7A1 mutant W175A complexed with L-pipecolic acid | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde dehydrogenase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural and biochemical consequences of pyridoxine-dependent epilepsy mutations that target the aldehyde binding site of aldehyde dehydrogenase ALDH7A1.
Febs J., 287, 2020
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6XLK
 | | Cryo-EM structure of EcmrR-DNA complex in EcmrR-RPitc-4nt | | Descriptor: | CHAPSO, MerR family transcriptional regulator EcmrR, TETRAPHENYLANTIMONIUM ION, ... | | Authors: | Yang, Y, Liu, C, Liu, B. | | Deposit date: | 2020-06-28 | | Release date: | 2021-04-07 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural visualization of transcription activated by a multidrug-sensing MerR family regulator.
Nat Commun, 12, 2021
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6XLA
 | | Cryo-EM structure of EcmrR-DNA complex in EcmrR-RPitc-3nt | | Descriptor: | MerR family transcriptional regulator EcmrR, TETRAPHENYLANTIMONIUM ION, synthetic non-template strand DNA (54-MER), ... | | Authors: | Yang, Y, Liu, C, Shi, W, Liu, B. | | Deposit date: | 2020-06-28 | | Release date: | 2021-04-07 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural visualization of transcription activated by a multidrug-sensing MerR family regulator.
Nat Commun, 12, 2021
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6XL6
 | | Cryo-EM structure of EcmrR-DNA complex in EcmrR-RPo | | Descriptor: | CHAPSO, MerR family transcriptional regulator EcmrR, TETRAPHENYLANTIMONIUM ION, ... | | Authors: | Yang, Y, Liu, C, Liu, B. | | Deposit date: | 2020-06-28 | | Release date: | 2021-04-07 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural visualization of transcription activated by a multidrug-sensing MerR family regulator.
Nat Commun, 12, 2021
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6O4B
 | | Structure of ALDH7A1 mutant W175G complexed with NAD | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde dehydrogenase, CHLORIDE ION, ... | | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and biochemical consequences of pyridoxine-dependent epilepsy mutations that target the aldehyde binding site of aldehyde dehydrogenase ALDH7A1.
Febs J., 287, 2020
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2021-02-05 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6XTF
 | | Crystal structure a Thioredoxin Reductase from Gloeobacter violaceus bound to its electron donor | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Buey, R.M, Gonzalez-Holgado, G, Fernandez-Justel, D, Balsera, M. | | Deposit date: | 2020-01-16 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Unexpected diversity of ferredoxin-dependent thioredoxin reductases in cyanobacteria.
Plant Physiol., 186, 2021
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6Y1C
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant D54F | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hermann, J, Bischoff, D, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-02-11 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts
Crystals, 11, 2021
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5ISH
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0765 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0765
To Be Published
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6YO3
 | | LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0 | | Descriptor: | 1,2-ETHANEDIOL, 2,3-bis(oxidanyl)benzenecarbonitrile, CALCIUM ION, ... | | Authors: | Kuhaudomlarp, S, Imberty, A, Titz, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Non-Carbohydrate Glycomimetics as Inhibitors of Calcium(II)-Binding Lectins.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NMH
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070 | | Descriptor: | (5-methanoyl-2-nitro-phenyl) methanesulfonate, 14-3-3 protein sigma, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-02-23 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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8OTD
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5ISB
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0435 | | Descriptor: | 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, 5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0435
To Be Published
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6Y6B
 | | Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and 16-OMe-Fusicoccin H | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol, 14-3-3 protein gamma, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Lentini Santo, D, Obsilova, V, Obsil, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Stabilization of Protein-Protein Interactions between CaMKK2 and 14-3-3 by Fusicoccins.
Acs Chem.Biol., 15, 2020
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5ISF
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0705 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0705
To Be Published
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4CL3
 | | 1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus | | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talon, R, Madern, D, Girard, E. | | Deposit date: | 2014-01-11 | | Release date: | 2014-02-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | An Experimental Point of View on Hydration/Solvation in Halophilic Proteins.
Front.Microbiol., 5, 2014
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8PUN
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8PRX
 | | Crystal structure of human cathepsin L after reaction with the bound ketoamide inhibitor 13b | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-07-12 | | Release date: | 2023-08-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8QKB
 | | Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777 | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-09-14 | | Release date: | 2023-09-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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5FGJ
 | | Structure of tetrameric rat phenylalanine hydroxylase, residues 1-453 | | Descriptor: | FE (III) ION, MAGNESIUM ION, Phenylalanine-4-hydroxylase | | Authors: | Taylor, A.B, Roberts, K.M, Fitzpatrick, P.F. | | Deposit date: | 2015-12-20 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Domain Movements upon Activation of Phenylalanine Hydroxylase Characterized by Crystallography and Chromatography-Coupled Small-Angle X-ray Scattering.
J.Am.Chem.Soc., 138, 2016
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7NYF
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-131 | | Descriptor: | 14-3-3 protein sigma, 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-22 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NVI
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186 | | Descriptor: | 14-3-3 protein sigma, 4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-15 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NZ6
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-125 | | Descriptor: | 14-3-3 protein sigma, 4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-23 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7O3F
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-117 | | Descriptor: | 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-01 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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