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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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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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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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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8E3X
 | | Cryo-EM structure of the PAC1R-PACAP27-Gs complex | | 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: | Piper, S.J, Danev, R, Sexton, P, Wootten, D. | | Deposit date: | 2022-08-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Understanding VPAC receptor family peptide binding and selectivity.
Nat Commun, 13, 2022
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8E3Z
 | | Cryo-EM structure of the VPAC1R-VIP-Gs complex | | 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: | Piper, S.J, Danev, R, Sexton, P, Wootten, D. | | Deposit date: | 2022-08-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Understanding VPAC receptor family peptide binding and selectivity.
Nat Commun, 13, 2022
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8E3Y
 | | Cryo-EM structure of the VPAC1R-PACAP27-Gs complex | | 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: | Piper, S.J, Danev, R, Sexton, P, Wootten, D. | | Deposit date: | 2022-08-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Understanding VPAC receptor family peptide binding and selectivity.
Nat Commun, 13, 2022
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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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7KI0
 | | Semaglutide-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in Complex with Gs protein | | Descriptor: | 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Zhang, X, Belousoff, M.J, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure and dynamics of semaglutide- and taspoglutide-bound GLP-1R-Gs complexes.
Cell Rep, 36, 2021
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7KI1
 | | Taspoglutide-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in Complex with Gs Protein | | 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: | Zhang, X, Belousoff, M.J, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure and dynamics of semaglutide- and taspoglutide-bound GLP-1R-Gs complexes.
Cell Rep, 36, 2021
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7LCI
 | | 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, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 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: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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7B6W
 | | Crystal structure of the human alpha1B adrenergic receptor in complex with inverse agonist (+)-cyclazosin | | Descriptor: | Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor, [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | | Authors: | Deluigi, M, Morstein, L, Hilge, M, Schuster, M, Merklinger, L, Klipp, A, Scott, D.J, Plueckthun, A. | | Deposit date: | 2020-12-08 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.873 Å) | | Cite: | Crystal structure of the alpha 1B -adrenergic receptor reveals molecular determinants of selective ligand recognition.
Nat Commun, 13, 2022
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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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6VRF
 | | ADP bound TTBK2 kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms.
Cell Mol Neurobiol, 41, 2021
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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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5FPZ
 | | The structure of KdgF from Yersinia enterocolitica with malonate bound in the active site. | | Descriptor: | MALONIC ACID, NICKEL (II) ION, PECTIN DEGRADATION PROTEIN | | Authors: | Hobbs, J.K, Lee, S.M, Robb, M, Hof, F, Barr, C, Abe, K.T, Hehemann, J.H, McLean, R, Abbott, D.W, Boraston, A.B. | | Deposit date: | 2015-12-03 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Kdgf, the Missing Link in the Microbial Metabolism of Uronate Sugars from Pectin and Alginate.
Proc.Natl.Acad.Sci.USA, 113, 2016
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3IOE
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine | | Descriptor: | 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Scott, D.E, Abell, C. | | Deposit date: | 2009-08-14 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
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3IOB
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.80 Ang resolution in complex with 5'-deoxy-5'-thioadenosine | | Descriptor: | 5'-thioadenosine, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Scott, D.E, Abell, C. | | Deposit date: | 2009-08-14 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry
Chembiochem, 10, 2009
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6BG3
 | | Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1 | | Descriptor: | Endolysin, DCN1-like protein 1 chimera, N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-10-27 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
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5CXU
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5L8V
 | | Apo-structure of humanised RadA-mutant humRadA4 | | Descriptor: | DNA repair and recombination protein RadA, PHOSPHATE ION | | Authors: | Marsh, M, Fischer, G, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51.
J.Mol.Biol., 428, 2016
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