7O8Y
 
 | | Anomalous bromide substructure of NmHR under dark state conditions determined at 13.7 keV with serial crystallography | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, BROMIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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7O8U
 | | NmHR light state structure at 45 ms (40 - 50 ms) after photoexcitation determined by serial millisecond crystallography | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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7O8J
 | | NmHR light state structure at 20 us after photoexcitation determined by serial femtosecond crystallography (with extrapolated, dark and light dataset) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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7O8L
 | | NmHR dark state structure determined by serial millisecond crystallography | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, Chloride pumping rhodopsin, ... | | Authors: | Mous, S, Gotthard, G, Ehrenberg, D, Sen, S, James, D, Johnson, P, Weinert, T, Nass, K, Furrer, A, Kekilli, D, Ma, P, Bruenle, S, Casadei, C, Martiel, I, Dworkowski, F, Gashi, D, Skopintsev, P, Wranik, M, Knopp, G, Panepucci, E, Panneels, V, Cirelli, C, Ozerov, D, Schertler, G, Wang, M, Milne, C, Standfuss, J, Schapiro, I, Heberle, J, Nogly, P. | | Deposit date: | 2021-04-15 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dynamics and mechanism of a light-driven chloride pump.
Science, 375, 2022
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7QSD
 | | Bovine complex I in the active state at 3.1 A | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7O0I
 | | Vibrio vulnificus stressosome | | Descriptor: | Anti-anti-sigma factor, RsbS, negative regulator of sigma-B | | Authors: | Kaltwasser, S, Heinz, V, Madej, M.G, Pane-Farre, J, Ziegler, C. | | Deposit date: | 2021-03-26 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (8.3 Å) | | Cite: | The Vibrio vulnificus stressosome is an oxygen-sensor involved in regulating iron metabolism
Commun Biol, 2022
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8ALL
 | | NMR structure of holo-acp | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | | Deposit date: | 2022-08-01 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | SOLUTION NMR | | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis.
Nat Commun, 14, 2023
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5K0E
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of COMT
To Be Published
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7U63
 | | Crystal Structure Anti-Oxycodone Antibody HY2-A12 Fab Complexed with Oxycodone | | Descriptor: | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one, HY2-A12 Fab Heavy Chain, HY2-A12 Fab Light Chain | | Authors: | Rodarte, J.V, Pancera, M.P, Weidle, C, Rupert, P.B, Strong, R.K. | | Deposit date: | 2022-03-03 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
Structure, 31, 2023
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4RG0
 | | Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile | | Descriptor: | 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-09-29 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
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8T84
 | | Racemic mixture of amyloid beta segment 35-MVGGVV-40 forms heterochiral rippled beta-sheet, includes hexafluoroisopropanol | | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-ol, Racemic mixture of amyloid beta segment 35-MVGGVV-40 | | Authors: | Sawaya, M.R, Raskatov, J.A, Hazari, A. | | Deposit date: | 2023-06-21 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | Racemic Peptides from Amyloid beta and Amylin Form Rippled beta-Sheets Rather Than Pleated beta-Sheets.
J.Am.Chem.Soc., 145, 2023
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7U2O
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6Z96
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (12.65 keV, 7.125 keV (Fe-SAD) and 6.5 keV (S-SAD) data) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, HYDROSULFURIC ACID, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.327 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z93
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, IRON/SULFUR CLUSTER, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z92
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) solved by Fe-SAD phasing | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DUF523 domain-containing protein, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.067 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z94
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz)(S-SAD data) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DUF523 domain-containing protein, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6NAL
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5KH5
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6X4O
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6VO2
 | | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor. | | Descriptor: | 3-(methylsulfonyl)-2-oxopropanoic acid, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, ... | | Authors: | Bayaraa, T, Patel, K.M, Guddat, L.W. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery, Synthesis and Evaluation of a Ketol-Acid Reductoisomerase Inhibitor.
Chemistry, 26, 2020
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6VOE
 | | HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
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6TPZ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-12-15 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
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6PSL
 | | Structure of a N-Me-D-Gln4,D-aza-Thr8,Arg10-teixobactin analogue | | Descriptor: | CHLORIDE ION, teixobactin analogue | | Authors: | Nowick, J.S, Yang, H, Pishenko, A, Li, X. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Study of Lactam and Ring-Expanded Analogues of Teixobactin.
J.Org.Chem., 85, 2020
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6QAE
 | | Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.487 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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4REH
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