4RWA
 
 | | Synchrotron structure of the human delta opioid receptor in complex with a bifunctional peptide (PSI community target) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Soluble cytochrome b562,Delta-type opioid receptor, bifunctional peptide | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-01 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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7PXZ
 | | Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J. | | Deposit date: | 2021-10-08 | | Release date: | 2023-01-18 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
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7PZQ
 | | Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J. | | Deposit date: | 2021-10-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
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7QKD
 | | Crystal structure of human Cathepsin L in complex with covalently bound MG132 | | Descriptor: | ACETATE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
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7QKB
 | | Crystal structure of human Cathepsin L in complex with covalently bound GC376 | | Descriptor: | CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKA
 | | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKC
 | | Crystal structure of human Cathepsin L after incubation with Sulfo-Calpeptin | | Descriptor: | Calpeptin, Cathepsin L, DI(HYDROXYETHYL)ETHER | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7ZS7
 | | Crystal structure of human cathepsin L with covalently bound calpain inhibitor VI | | Descriptor: | (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide, ACETATE ION, Cathepsin L, ... | | 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: | 2022-05-06 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
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7ZXA
 | | Crystal structure of human cathepsin L with covalently bound aloxistatin (E-64D) | | 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: | 2022-05-20 | | Release date: | 2023-05-31 | | 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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8A4V
 | | Crystal structure of human cathepsin L with covalently bound E-64 | | Descriptor: | Cathepsin L, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 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: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8A4W
 | | Crystal structure of human cathepsin L with covalently bound Cathepsin L inhibitor IV | | 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: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8A4X
 | | Crystal structure of human Cathepsin L with covalently bound Calpain inhibitor III | | Descriptor: | (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate, 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: | 2022-06-13 | | Release date: | 2023-07-05 | | 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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8A4U
 | | Crystal structure of human cathepsin L with CAA0225 | | Descriptor: | (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide, 1,2-ETHANEDIOL, Cathepsin L, ... | | 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: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8A5B
 | | Crystal structure of human cathepsin L in complex with covalently bound MG-101 | | Descriptor: | Calpain Inhibitor I, 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: | 2022-06-14 | | Release date: | 2023-07-05 | | 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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7ZVF
 | | Crystal structure of human cathepsin L in complex with covalently bound CLIK148 | | Descriptor: | (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide, 1,2-ETHANEDIOL, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Tsuge, H, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-05-15 | | Release date: | 2023-11-29 | | 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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8AHV
 | | Crystal structure of human cathepsin L in complex with calpain inhibitor XII | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate, 1,2-ETHANEDIOL, Cathepsin L, ... | | 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: | 2022-07-22 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8B4F
 | | Crystal structure of human cathepsin L forming a thiohemiacetal with N-Boc-2-aminoacetaldehyde | | 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: | 2022-09-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8C77
 | | Human cathepsin L after reaction with the thiocarbazate inhibitor CID 16725315 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ... | | 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: | 2023-01-12 | | Release date: | 2023-01-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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6WEB
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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6WEC
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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5HD5
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6PFY
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4HWY
 | | Trypanosoma brucei procathepsin B solved from 40 fs free-electron laser pulse data by serial femtosecond X-ray crystallography | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Redecke, L, Nass, K, DePonte, D.P, White, T.A, Rehders, D, Barty, A, Stellato, F, Liang, M, Barends, T.R.M, Boutet, S, Williams, G.W, Messerschmidt, M, Seibert, M.M, Aquila, A, Arnlund, D, Bajt, S, Barth, T, Bogan, M.J, Caleman, C, Chao, T.-C, Doak, R.B, Fleckenstein, H, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Johansson, L.C, Kassemeyer, S, Katona, G, Kirian, R.A, Koopmann, R, Kupitz, C, Lomb, L, Martin, A.V, Mogk, S, Neutze, R, Shoemann, R.L, Steinbrener, J, Timneanu, N, Wang, D, Weierstall, U, Zatsepin, N.A, Spence, J.C.H, Fromme, P, Schlichting, I, Duszenko, M, Betzel, C, Chapman, H. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser.
Science, 339, 2013
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8OET
 | | SFX structure of the class II photolyase complexed with a thymine dimer | | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, DNA (14-mer), Deoxyribodipyrimidine photo-lyase, ... | | Authors: | Lane, T.J, Christou, N.-E, Melo, D.V.M, Apostolopoulou, V, Pateras, A, Mashhour, A.R, Galchenkova, M, Gunther, S, Reinke, P, Kremling, V, Oberthuer, D, Henkel, A, Sprenger, J, Scheer, T.E.S, Lange, E, Yefanov, O.N, Middendorf, P, Sellberg, J.A, Schubert, R, Fadini, A, Cirelli, C, Beale, E.V, Johnson, P, Dworkowski, F, Ozerov, D, Bertrand, Q, Wranik, M, Zitter, E.D, Turk, D, Bajt, S, Chapman, H, Bacellar, C. | | Deposit date: | 2023-03-12 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Time-resolved crystallography captures light-driven DNA repair.
Science, 382, 2023
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5MND
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