7KWA
 
 | | Structure of DCN1 bound to N-((4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide | | Descriptor: | Endolysin,DCN1-like protein 1, N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide | | Authors: | Kim, H.S, Hammill, J.T, Schulman, B.A, Guy, R.K, Scott, D.C. | | Deposit date: | 2020-11-30 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.572 Å) | | Cite: | Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M.
J.Med.Chem., 64, 2021
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2MXS
 | | Solution NMR-structure of the neomycin sensing riboswitch RNA bound to paromomycin | | Descriptor: | PAROMOMYCIN, RNA (27-MER) | | Authors: | Schmidtke, S, Duchardt-Ferner, E, Ohlenschlaeger, O, Gottstein, D, Wohnert, J. | | Deposit date: | 2015-01-14 | | Release date: | 2015-12-09 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | What a Difference an OH Makes: Conformational Dynamics as the Basis for the Ligand Specificity of the Neomycin-Sensing Riboswitch.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7MU6
 | | Ask1 bound to compound 28 | | Descriptor: | 2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2021-05-14 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.165 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation In Vivo.
J.Med.Chem., 64, 2021
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6XUF
 | | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21 | | Descriptor: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | | Authors: | Marsh, M.E, Scott, D.E, Hyvonen, M.E. | | Deposit date: | 2020-01-19 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.241 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To be published
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8FLU
 | | Human PTH1R in complex with LA-PTH and Gs | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Cary, B.P, Belousoff, M.J, Piper, S.J, Wootten, D, Sexton, P.M. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-26 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Molecular insights into peptide agonist engagement with the PTH receptor.
Structure, 31, 2023
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8FLT
 | | Human PTH1R in complex with M-PTH(1-14) and Gs | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Cary, B.P, Belousoff, M.J, Piper, S.J, Wootten, D, Sexton, P.M. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-26 | | Last modified: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | Molecular insights into peptide agonist engagement with the PTH receptor.
Structure, 31, 2023
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | Descriptor: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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6NIY
 | | A high-resolution cryo-electron microscopy structure of a calcitonin receptor-heterotrimeric Gs protein complex | | Descriptor: | Calcitonin, Calcitonin receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | dal Maso, E, Glukhova, A, Zhu, Y, Garcia-Nafria, J, Tate, C.G, Atanasio, S, Reynolds, C.A, Ramirez-Aportela, E, Carazo, J.-M, Hick, C.A, Furness, S.G.B, Hay, D.L, Liang, Y.-L, Miller, L.J, Christopoulos, A, Wang, M.-W, Wootten, D, Sexton, P.M. | | Deposit date: | 2019-01-02 | | Release date: | 2019-01-23 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | The Molecular Control of Calcitonin Receptor Signaling.
Acs Pharmacol Transl Sci, 2, 2019
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9AUC
 | | Human Amylin1 Receptor in Complex with Gs and human Calcitonin Gene-Related Peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, Calcitonin gene-related peptide 1, ... | | Authors: | Cao, J, Belousoff, M.J, Wootten, D.L, Sexton, P.M. | | Deposit date: | 2024-02-28 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Cryo-EM Structure of the Human Amylin 1 Receptor in Complex with CGRP and Gs Protein.
Biochemistry, 63, 2024
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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8FLS
 | | Human PTH1R in complex with Abaloparatide and Gs | | Descriptor: | Abaloparatide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cary, B.P, Belousoff, M.J, Piper, S.J, Wootten, D, Sexton, P.M. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-26 | | Last modified: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Molecular insights into peptide agonist engagement with the PTH receptor.
Structure, 31, 2023
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8FLR
 | | Human PTH1R in complex with PTHrP and Gs | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Cary, B.P, Belousoff, M.J, Piper, S.J, Wootten, D, Sexton, P.M. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-26 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Molecular insights into peptide agonist engagement with the PTH receptor.
Structure, 31, 2023
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8FLQ
 | | Human PTH1R in complex with PTH(1-34) and Gs | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Cary, B.P, Belousoff, M.J, Piper, S.J, Wootten, D, Sexton, P.M. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-26 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.55 Å) | | Cite: | Molecular insights into peptide agonist engagement with the PTH receptor.
Structure, 31, 2023
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5JFG
 | | Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, DNA repair and recombination protein RadA, ... | | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-04-19 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Humanisation of RadA from Pyrococcus furiosus
To Be Published
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2N5G
 | | NMR structure of KorA, a plasmid-encoded, global transcription regulator KorA | | Descriptor: | TrfB transcriptional repressor protein | | Authors: | Rajasekar, K.V, Lovering, A.L, Dancea, F.V, Scott, D.J, Harris, S, Bingle, L.E, Roessle, M, Thomas, C.M, Hyde, E.I, White, S.A. | | Deposit date: | 2015-07-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Flexibility of KorA, a plasmid-encoded, global transcription regulator, in the presence and the absence of its operator.
Nucleic Acids Res., 44, 2016
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7LCJ
 | | PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R):Gs complex | | Descriptor: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Belousoff, M.J, Johnson, R.M, Drulyte, I, Yu, L, Kotecha, A, Danev, R, Wootten, D, Zhang, X, Sexton, P.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-01-20 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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7LCK
 | | PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R) | | Descriptor: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Belousoff, M.J, Johnson, R.M, Drulyte, I, Yu, L, Kotecha, A, Danev, R, Wootten, D, Zhang, X, Sexton, P.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-01-20 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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9EBQ
 | | Peptide 2 (GLP-1 (ACPC18)) bound to GLP-1R/Gs complex (conformer 2) | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cary, B.P, Hager, M.V, Mariam, Z, Morris, R.K, Belousoff, M.J, Deganutti, G, Wootten, D, Sexton, P.M, Gellman, S.H. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Prolonged signaling of backbone-modified glucagon-like peptide- 1 analogues with diverse receptor trafficking.
Proc.Natl.Acad.Sci.USA, 122, 2025
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9EBN
 | | Peptide 1 (GLP-1 (Aib16, ACPC18)) bound to GLP-1R/Gs complex | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cary, B.P, Hager, M.V, Mariam, Z, Morris, R.K, Belousoff, M.J, Deganutti, G, Wootten, D, Sexton, P.M, Gellman, S.H. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Prolonged signaling of backbone-modified glucagon-like peptide- 1 analogues with diverse receptor trafficking.
Proc.Natl.Acad.Sci.USA, 122, 2025
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9EBO
 | | Peptide 2 (GLP-1 (ACPC18)) bound to GLP-1R/Gs complex (conformer 1) | | Descriptor: | Glucagon-like peptide 1 receptor, Glucagon-like peptide 1(7-36), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cary, B.P, Hager, M.V, Mariam, Z, Morris, R.K, Belousoff, M.J, Deganutti, G, Wootten, D, Sexton, P.M, Gellman, S.H. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Prolonged signaling of backbone-modified glucagon-like peptide- 1 analogues with diverse receptor trafficking.
Proc.Natl.Acad.Sci.USA, 122, 2025
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5UZ7
 | | Volta phase plate cryo-electron microscopy structure of a calcitonin receptor-heterotrimeric Gs protein complex | | Descriptor: | Calcitonin receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Liang, Y.L, Khoshouei, M, Radjainia, M, Zhang, Y, Glukhova, A, Tarrasch, J, Thal, D.M, Furness, S.G.B, Christopoulos, G, Coudrat, T, Danev, R, Baumeister, W, Miller, L.J, Christopoulos, A, Kobilka, B.K, Wootten, D, Skiniotis, G, Sexton, P.M. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Phase-plate cryo-EM structure of a class B GPCR-G-protein complex.
Nature, 546, 2017
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6VXQ
 | | Bruton's tyrosine kinase in complex with compound 5 | | Descriptor: | DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-23 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6W06
 | | Bruton's tyrosine kinase in complex with compound 6 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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7RTB
 | | Peptide-19 bound to the Glucagon-Like Peptide-1 Receptor (GLP-1R) | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Johnson, R.M, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2021-08-12 | | Release date: | 2021-10-06 | | Method: | ELECTRON MICROSCOPY (2.14 Å) | | Cite: | Cryo-EM structure of the dual incretin receptor agonist, peptide-19, in complex with the glucagon-like peptide-1 receptor.
Biochem.Biophys.Res.Commun., 578, 2021
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