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: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 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: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 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: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 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: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
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7Q11
 | | Crystal structure of CTX-M-14 in complex with Ixazomib | | Descriptor: | Beta-lactamase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Werner, N, Perbandt, M, Hinrichs, W, Prester, A, Rohde, H, Aepfelbacher, M, Betzel, C. | | Deposit date: | 2021-10-17 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Structural basis to repurpose boron-based proteasome inhibitors Bortezomib and Ixazomib as beta-lactamase inhibitors.
Sci Rep, 12, 2022
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7Q0Y
 | | Crystal structure of CTX-M-14 in complex with Bortezomib | | Descriptor: | ACETATE ION, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Werner, N, Perbandt, M, Hinrichs, W, Prester, A, Rohde, H, Aepfelbacher, M, Betzel, C. | | Deposit date: | 2021-10-17 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis to repurpose boron-based proteasome inhibitors Bortezomib and Ixazomib as beta-lactamase inhibitors.
Sci Rep, 12, 2022
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7Q0Z
 | | Crystal structure of CTX-M-14 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Werner, N, Perbandt, M, Hinrichs, W, Prester, A, Rohde, H, Aepfelbacher, M, Betzel, C. | | Deposit date: | 2021-10-17 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural basis to repurpose boron-based proteasome inhibitors Bortezomib and Ixazomib as beta-lactamase inhibitors.
Sci Rep, 12, 2022
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7PXZ
 | | Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation | | Descriptor: | 3C-like proteinase, 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: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reduced form of SARS-CoV-2 Main Protease determined by XFEL radiation
To Be Published
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7PZQ
 | | Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation | | Descriptor: | 3C-like proteinase, 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: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation
To Be Published
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4C9T
 | | BACTERIAL CHALCONE ISOMERASE IN open CONFORMATION FROM EUBACTERIUM RAMULUS AT 2.0 A RESOLUTION, SelenoMet derivative | | Descriptor: | CHALCONE ISOMERASE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Palm, G.J, Hinrichs, W. | | Deposit date: | 2013-10-03 | | Release date: | 2014-10-22 | | Last modified: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015
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4C9S
 | | BACTERIAL CHALCONE ISOMERASE IN open CONFORMATION FROM EUBACTERIUM RAMULUS AT 1.8 A RESOLUTION | | Descriptor: | CHALCONE ISOMERASE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Palm, G.J, Hinrichs, W. | | Deposit date: | 2013-10-03 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015
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4D06
 | | Bacterial chalcone isomerase complexed with naringenin | | Descriptor: | (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, CHALCONE ISOMERASE, CHLORIDE ION, ... | | Authors: | Thomsen, M, Palm, G.J, Hinrichs, W. | | Deposit date: | 2014-04-24 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015
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2Y6Q
 | | Structure of the TetX monooxygenase in complex with the substrate 7- Iodtetracycline | | Descriptor: | 7-IODOTETRACYCLINE, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Wright, G.D, Hinrichs, W. | | Deposit date: | 2011-01-25 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
FEBS Lett., 585, 2011
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2Y6R
 | | Structure of the TetX monooxygenase in complex with the substrate 7- chlortetracycline | | Descriptor: | 7-CHLOROTETRACYCLINE, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Wright, G.D, Hinrichs, W. | | Deposit date: | 2011-01-25 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
FEBS Lett., 585, 2011
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2YH2
 | | Pyrobaculum calidifontis esterase monoclinic form | | Descriptor: | ESTERASE, SULFATE ION | | Authors: | Palm, G.J, Bogdanovic, X, Hinrichs, W. | | Deposit date: | 2011-04-27 | | Release date: | 2011-05-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Crystal Structure of an Esterase Fom the Hyperthermophilic Microorganism Pyrobaculum Calidifontis Va1 Supports Explanation of its Enantioselectivity.
Appl.Microbiol.Biotechnol., 91, 2011
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4A5M
 | | Redox regulator HypR in its oxidized form | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, UNCHARACTERIZED HTH-TYPE TRANSCRIPTIONAL REGULATOR YYBR | | Authors: | Palm, G.J, Waack, P, Read, R.J, Hinrichs, W. | | Deposit date: | 2011-10-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insights Into the Redox-Switch Mechanism of the Marr/Duf24-Type Regulator Hypr
Nucleic Acids Res., 40, 2012
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4A99
 | | STRUCTURE OF THE TETRACYCLINE DEGRADING MONOOXYGENASE TETX IN COMPLEX WITH MINOCYCLINE | | Descriptor: | (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Hinrichs, W. | | Deposit date: | 2011-11-25 | | Release date: | 2012-12-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Putative Dioxygen-Binding Sites and Recognition of Tigecycline and Minocycline in the Tetracycline-Degrading Monooxygenase Tetx
Acta Crystallogr.,Sect.D, 69, 2013
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4A6N
 | | STRUCTURE OF THE TETRACYCLINE DEGRADING MONOOXYGENASE TETX IN COMPLEX WITH TIGECYCLINE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TETX2 PROTEIN, ... | | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Hinrichs, W. | | Deposit date: | 2011-11-07 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Putative Dioxygen-Binding Sites and Recognition of Tigecycline and Minocycline in the Tetracycline-Degrading Monooxygenase Tetx
Acta Crystallogr.,Sect.D, 69, 2013
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2X6O
 | | Tet Repressor class D in complex with 7-chlor-2-cyano-iso- tetracycline | | Descriptor: | (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE, CHLORIDE ION, TETRACYCLINE REPRESSOR PROTEIN CLASS D | | Authors: | Volkers, G, Hinrichs, W. | | Deposit date: | 2010-02-18 | | Release date: | 2011-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recognition of Drug Degradation Products by Target Proteins: Isotetracycline Binding to Tet Repressor.
J.Med.Chem., 54, 2011
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2WQ5
 | | Non-antibiotic properties of tetracyclines: structural basis for inhibition of secretory phospholipase A2. | | Descriptor: | (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, CALCIUM ION, PHOSPHOLIPASE A2, ... | | Authors: | Dalm, D, Palm, G.J, Hinrichs, W. | | Deposit date: | 2009-08-13 | | Release date: | 2010-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Non-Antibiotic Properties of Tetracyclines: Structural Basis for Inhibition of Secretory Phospholipase A(2).
J.Mol.Biol., 398, 2010
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2XRL
 | | Tet-repressor class D T103A with doxycycline | | Descriptor: | (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Palm, G.J, Waack, P, Hinrichs, W. | | Deposit date: | 2010-09-16 | | Release date: | 2011-10-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Thermodynamics, cooperativity and stability of the tetracycline repressor (TetR) upon tetracycline binding.
Biochim Biophys Acta Proteins Proteom, 1868, 2020
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2XYO
 | | Structural basis for a new tetracycline resistance mechanism relying on the TetX monooxygenase | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, SULFATE ION, ... | | Authors: | Volkers, G, Palm, G.J, Weiss, M.S, Hinrichs, W. | | Deposit date: | 2010-11-18 | | Release date: | 2011-03-23 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
FEBS Lett., 585, 2011
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4CGR
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4D5C
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4D7M
 | | TetR(D) in complex with anhydrotetracycline and magnesium | | Descriptor: | 5A,6-ANHYDROTETRACYCLINE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Werten, S, Dalm, D, Palm, G.J, Hinrichs, W. | | Deposit date: | 2014-11-25 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition.
Biochemistry, 53, 2014
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