7MJT
 
 | | KcsA open gate E71V mutant with Barium | | Descriptor: | BARIUM ION, Fab heavy chain, Fab light chain, ... | | Authors: | Rohaim, A, Li, J, Weingarth, M, Roux, B. | | Deposit date: | 2021-04-20 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A distinct mechanism of C-type inactivation in the Kv-like KcsA mutant E71V.
Nat Commun, 13, 2022
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5FYG
 | | Structure of CYP153A from Marinobacter aquaeolei in complex with hydroxydodecanoic acid | | Descriptor: | 12-HYDROXYDODECANOIC ACID, CYTOCHROME P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Danesh-Azari, H.-R, Spandolf, C, Hoffman, S.M, Weissenborn, M, Hauer, B, Grogan, G. | | Deposit date: | 2016-03-07 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure-Guided Redesign of CYP153AM.aqfor the Improved Terminal Hydroxylation of Fatty Acids
Chemcatchem, 2016
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5FYF
 | | Structure of CYP153A from Marinobacter aquaeolei | | Descriptor: | 1,2-ETHANEDIOL, CYTOCHROME P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Danesh Azari, H.R, Spandolf, C, Hoffman, S.M, Weissenborn, M, Hauer, B, Grogan, G. | | Deposit date: | 2016-03-07 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Guided Redesign of CYP153AM.aqfor the Improved Terminal Hydroxylation of Fatty Acids
Chemcatchem, 2016
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4BE7
 | | MUTANT (K220R) OF THE HSDR SUBUNIT OF THE ECOR124I RESTRICTION ENZYME IN COMPLEX WITH ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Csefalvay, E, Lapkouski, M, Guzanova, A, Csefalvay, L, Baikova, T, Shevelev, I, Janscak, P, Smatanova, I.K, Panjikar, S, Carey, J, Weiserova, M, Ettrich, R. | | Deposit date: | 2013-03-06 | | Release date: | 2014-03-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.744 Å) | | Cite: | Functional Coupling of Duplex Translocation to DNA Cleavage in a Type I Restriction Enzyme.
Plos One, 10, 2015
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4BEC
 | | MUTANT (K220A) OF THE HSDR SUBUNIT OF THE ECOR124I RESTRICTION ENZYME IN COMPLEX WITH ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, TYPE I RESTRICTION ENZYME HSDR | | Authors: | Csefalvay, E, Lapkouski, M, Guzanova, A, Csefalvay, L, Baikova, T, Shevelev, I, Janscak, P, Smatanova, I.K, Panjikar, S, Carey, J, Weiserova, M, Ettrich, R. | | Deposit date: | 2013-03-07 | | Release date: | 2014-03-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Functional Coupling of Duplex Translocation to DNA Cleavage in a Type I Restriction Enzyme.
Plos One, 10, 2015
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7R36
 | | Difference-refined structure of fatty acid photodecarboxylase 2 microsecond following 400-nm laser irradiation of the dark-state determined by SFX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, M. | | Deposit date: | 2022-02-06 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Acta Crystallogr D Struct Biol, 78, 2022
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7R33
 | | Difference-refined structure of fatty acid photodecarboxylase 20 ps following 400-nm laser irradiation of the dark-state determined by SFX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, M. | | Deposit date: | 2022-02-06 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Acta Crystallogr D Struct Biol, 78, 2022
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7R34
 | | Difference-refined structure of fatty acid photodecarboxylase 900 ps following 400-nm laser irradiation of the dark-state determined by SFX | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, M. | | Deposit date: | 2022-02-06 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Acta Crystallogr D Struct Biol, 78, 2022
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7S0N
 | | Structure of MS3494 from Mycobacterium Smegmatis determined by Solution NMR | | Descriptor: | Secreted protein | | Authors: | Kent, J.E, Tian, Y, Shin, K, Zhang, L, Niederweis, M, Marassi, F.M. | | Deposit date: | 2021-08-30 | | Release date: | 2021-10-06 | | Method: | SOLUTION NMR | | Cite: | Structure of MS3494 from Mycobacterium Smegmatis
To Be Published
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4BEB
 | | MUTANT (K220E) OF THE HSDR SUBUNIT OF THE ECOR124I RESTRICTION ENZYME IN COMPLEX WITH ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, TYPE I RESTRICTION ENZYME HSDR | | Authors: | Csefalvay, E, Lapkouski, M, Guzanova, A, Csefalvay, L, Baikova, T, Shevelev, I, Janscak, P, Smatanova, I.K, Panjikar, S, Carey, J, Weiserova, M, Ettrich, R. | | Deposit date: | 2013-03-07 | | Release date: | 2014-03-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.989 Å) | | Cite: | Functional Coupling of Duplex Translocation to DNA Cleavage in a Type I Restriction Enzyme.
Plos One, 10, 2015
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1SQO
 | | Substituted 2-Naphthamidine Inhibitors of Urokinase | | Descriptor: | 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhao, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L. | | Deposit date: | 2004-03-19 | | Release date: | 2004-04-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
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1SQA
 | | Substituted 2-Naphthamidine Inhibitors of Urokinase | | Descriptor: | 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhao, X, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L. | | Deposit date: | 2004-03-18 | | Release date: | 2004-04-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
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6E4D
 | | Atomic structure of Mycobacterium tuberculosis DppA | | Descriptor: | Periplasmic dipeptide-binding lipoprotein DPPA, VAL-VAL-VAL-ALA | | Authors: | Ko, Y, Mitra, A, Niederweis, M, Cingolani, G. | | Deposit date: | 2018-07-17 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.252 Å) | | Cite: | Heme and hemoglobin utilization by Mycobacterium tuberculosis.
Nat Commun, 10, 2019
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6E3D
 | | Atomic structure of Mycobacterium tuberculosis DppA | | Descriptor: | Periplasmic dipeptide-binding lipoprotein DPPA, tetra-peptide picked up from the expression host | | Authors: | Ko, Y, Mitra, A, Niederweis, M, Cingolani, G. | | Deposit date: | 2018-07-13 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Heme and hemoglobin utilization by Mycobacterium tuberculosis.
Nat Commun, 10, 2019
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1SQT
 | | Substituted 2-Naphthamidine Inhibitors of Urokinase | | Descriptor: | 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE, Urokinase-type plasminogen activator | | Authors: | Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhang, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L. | | Deposit date: | 2004-03-19 | | Release date: | 2004-04-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
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3UZA
 | | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | Descriptor: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | | Deposit date: | 2011-12-07 | | Release date: | 2012-03-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.273 Å) | | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
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4QLP
 | | Atomic structure of tuberculosis necrotizing toxin (TNT) complexed with its immunity factor IFT | | Descriptor: | Alanine and proline rich protein, tuberculosis necrotizing toxin (TNT), immunity factor IFT | | Authors: | Cingolani, G, Lokareddy, R.K, Sun, J, Siroy, A, Speer, A, Doornbos, K.S, Niederweis, M. | | Deposit date: | 2014-06-12 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The tuberculosis necrotizing toxin kills macrophages by hydrolyzing NAD.
Nat.Struct.Mol.Biol., 22, 2015
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3UZC
 | | Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | | Descriptor: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor | | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H. | | Deposit date: | 2011-12-07 | | Release date: | 2012-03-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.341 Å) | | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design
J.Med.Chem., 55, 2012
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6EZH
 | | Torpedo californica AChE in complex with indolic multi-target directed ligand | | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | | Deposit date: | 2017-11-15 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase.
Eur J Med Chem, 162, 2018
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6G4N
 | | Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6G17
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by nerve agent tabun | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-20 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6G4P
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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5O8B
 | | Difference-refined excited-state structure of rsEGFP2 1ps following 400nm-laser irradiation of the off-state. | | Descriptor: | Green fluorescent protein | | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2017-06-12 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Nat Chem, 10, 2018
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5O8A
 | | Crystal Structure of rsEGFP2 in the non-fluorescent off-state determined by SFX | | Descriptor: | Green fluorescent protein | | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2017-06-12 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Nat Chem, 10, 2018
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5O89
 | | Crystal Structure of rsEGFP2 in the fluorescent on-state determined by SFX | | Descriptor: | Green fluorescent protein | | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | | Deposit date: | 2017-06-12 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography.
Nat Chem, 10, 2018
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