2WF2
 
 | | Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE | | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
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7AJY
 | | Structure of DYRK1A in complex with compound 51 | | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKL
 | | Structure of DYRK1A in complex with compound 50 | | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-10-01 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ2
 | | Structure of DYRK1A in complex with compound 3 | | Descriptor: | 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ8
 | | Structure of DYRK1A in complex with compound 25 | | Descriptor: | 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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6HJP
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7AKF
 | | Structure of DYRK2 in complex with compound 50 | | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJ7
 | | Structure of DYRK1A in complex with compound 16 | | Descriptor: | 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJS
 | | Structure of DYRK1A in complex with compound 33 | | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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4JPV
 | | Crystal structure of broadly and potently neutralizing antibody 3bnc117 in complex with hiv-1 gp120 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Zhou, T, Moquin, S, Kwong, P.D. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.827 Å) | | Cite: | Somatic Mutations of the Immunoglobulin Framework Are Generally Required for Broad and Potent HIV-1 Neutralization.
Cell(Cambridge,Mass.), 153, 2013
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7AJ5
 | | Structure of DYRK1A in complex with compound 10 | | Descriptor: | 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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2HD7
 | | Solution structure of C-teminal domain of twinfilin-1. | | Descriptor: | Twinfilin-1 | | Authors: | Hellman, M.H, Paavilainen, V.O, Annila, A, Lappalainen, P, Permi, P.I. | | Deposit date: | 2006-06-20 | | Release date: | 2007-02-06 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural basis and evolutionary origin of actin filament capping by twinfilin
Proc.Natl.Acad.Sci.Usa, 104, 2007
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7RMF
 | | Substrate-bound Ura7 filament at low pH | | Descriptor: | CTP synthase | | Authors: | Hansen, J.M, Lynch, E.M, Farrell, D.P, DiMaio, F, Quispe, J, Kollman, J.M. | | Deposit date: | 2021-07-27 | | Release date: | 2021-11-24 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (7.3 Å) | | Cite: | Cryo-EM structures of CTP synthase filaments reveal mechanism of pH-sensitive assembly during budding yeast starvation.
Elife, 10, 2021
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7AJM
 | | Structure of DYRK1A in complex with compound 32 | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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4AR5
 | | X-ray crystallographic structure of the oxidised form perdeuterated Pyrococcus furiosus rubredoxin in D2O at 295K (in quartz capillary) to 1.00 Angstrom resolution. | | Descriptor: | FE (III) ION, RUBREDOXIN | | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | | Deposit date: | 2012-04-20 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation Equilibria and Hydronium Ions in Redox Changes
Angew.Chem.Int.Ed.Engl., 52, 2013
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3JZI
 | | Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazole series | | Descriptor: | 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide, Biotin carboxylase | | Authors: | Cheng, C, Shipps, G.W, Yang, Z, Sun, B, Kawahata, N, Soucy, K, Soriano, A, Orth, P, Xiao, L, Mann, P, Black, T. | | Deposit date: | 2009-09-23 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery and optimization of antibacterial AccC inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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7AJV
 | | Structure of DYRK1A in complex with compound 38 | | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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6NJ2
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6NIV
 | | Racemic Phenol-Soluble Modulin Alpha 3 Peptide | | Descriptor: | Phenol-soluble modulin PSM-alpha-3 | | Authors: | Yao, Z, Cary, B.P, Bingman, C.A, Wang, C, Kreitler, D.F, Satyshur, K.A, Forest, K.T, Gellman, S.H. | | Deposit date: | 2018-12-31 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Use of a Stereochemical Strategy To Probe the Mechanism of Phenol-Soluble Modulin alpha 3 Toxicity.
J.Am.Chem.Soc., 141, 2019
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6NKB
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2ODY
 | | Thrombin-bound boophilin displays a functional and accessible reactive-site loop | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Boophilin, PHOSPHATE ION, ... | | Authors: | Macedo-Ribeiro, S, Fuentes-Prior, P, Pereira, P.J.B. | | Deposit date: | 2006-12-27 | | Release date: | 2008-01-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Isolation, cloning and structural characterisation of boophilin, a multifunctional kunitz-type proteinase inhibitor from the cattle tick.
Plos One, 3, 2008
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4YQJ
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7LNW
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7LNX
 | | I146A mutant of the isopentenyl phosphate kinase from Candidatus methanomethylophilus alvus | | Descriptor: | (2E)-3-methylhept-2-en-1-yl dihydrogen phosphate, (2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Thomas, L.M, Singh, S, Johnson, B.P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
Acs Chem.Biol., 17, 2022
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7AJA
 | | Structure of DYRK1A in complex with compound 28 | | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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