7WP8
 
 | | Cryo-EM structure of SARS-CoV-2 recombinant spike protein STFK1628x in complex with three neutralizing antibodies | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 heavy chain, ... | | Authors: | Zheng, Q, Sun, H, Yuan, Q, Li, S, Xia, N. | | Deposit date: | 2022-01-23 | | Release date: | 2023-03-08 | | Last modified: | 2023-09-13 | | Method: | ELECTRON MICROSCOPY (3.88 Å) | | Cite: | Lineage-mosaic and mutation-patched spike proteins for broad-spectrum COVID-19 vaccine.
Cell Host Microbe, 30, 2022
|
|
7D9P
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
|
|
7D9Q
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
|
|
7D9O
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
|
|
7CMW
 | | Complex structure of PARP1 catalytic domain with pamiparib | | Descriptor: | (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one, GLYCEROL, Poly [ADP-ribose] polymerase 1 | | Authors: | Feng, Y.C, Peng, H, Hong, Y, Liu, Y. | | Deposit date: | 2020-07-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development.
J.Med.Chem., 63, 2020
|
|
7CZJ
 | |
7EBK
 | |
7EBJ
 | | Apo structure of the mouse Trim66 PHD-Bromo dual domain | | Descriptor: | Tripartite motif-containing protein 66, ZINC ION | | Authors: | Wang, Z, Jiang, J. | | Deposit date: | 2021-03-09 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A TRIM66/DAX1/Dux axis suppresses the totipotent 2-cell-like state in murine embryonic stem cells.
Cell Stem Cell, 29, 2022
|
|
7NS0
 | | Bacilladnavirus capsid structure | | Descriptor: | Capsid protein VP2 | | Authors: | Munke, A, Okamoto, K. | | Deposit date: | 2021-03-05 | | Release date: | 2022-07-20 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Primordial Capsid and Spooled ssDNA Genome Structures Unravel Ancestral Events of Eukaryotic Viruses.
Mbio, 13, 2022
|
|
8JJ8
 | | Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with a partial agonist | | Descriptor: | Beta-2 adrenergic receptor,Soluble cytochrome b562, ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide | | Authors: | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | Deposit date: | 2023-05-29 | | Release date: | 2023-09-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
|
|
8JJL
 | | cryo-EM structure of the beta2-AR-mBRIL/1b3 Fab/Glue complex with a full agonist | | Descriptor: | Beta-2 adrenergic receptor,Soluble cytochrome b562, Olodaterol | | Authors: | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | Deposit date: | 2023-05-30 | | Release date: | 2023-09-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
|
|
8JJO
 | | Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with an antagonist | | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor,Beta-2 adrenergic receptor,Soluble cytochrome b562 | | Authors: | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | Deposit date: | 2023-05-31 | | Release date: | 2023-09-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
|
|
8J7E
 | | Crystal structure of BRIL in complex with 1b3 Fab | | Descriptor: | Antibody 1b3 Fab Heavy chain, Antibody 1b3 Fab Light chain, Soluble cytochrome b562 | | Authors: | Zhong, Y.X, Guo, Q, Tao, Y.Y. | | Deposit date: | 2023-04-27 | | Release date: | 2023-09-06 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
|
|
6WOK
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | | Descriptor: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.309 Å) | | Cite: | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
|
|
7EAV
 | | The X-ray crystallographic structure of glycogen debranching enzyme from Sulfolobus solfataricus STB09 | | Descriptor: | Glycogen debranching enzyme | | Authors: | Li, Z.F, Ban, X.F, Tian, Y.X, Li, C.M, Cheng, L, Hong, Y, Gu, Z.B. | | Deposit date: | 2021-03-08 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | The X-ray Crystallographic Structure of Debranching Enzyme from Sulfolobus solfataricus STB09
To Be Published
|
|
6DF6
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
|
|
6DFN
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
|
|
7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
|
|
6BI6
 | | Solution NMR structure of uncharacterized protein YejG | | Descriptor: | Uncharacterized protein YejG | | Authors: | Mohanty, B, Finn, T.J, Macindoe, I, Zhong, J, Patrick, W.M, Mackay, J.P. | | Deposit date: | 2017-11-01 | | Release date: | 2018-11-07 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The uncharacterized bacterial protein YejG has the same architecture as domain III of elongation factor G.
Proteins, 87, 2019
|
|
2AX5
 | | Solution Structure of Urm1 from Saccharomyces Cerevisiae | | Descriptor: | Hypothetical 11.0 kDa protein in FAA3-MAS3 intergenic region | | Authors: | Xu, J, Huang, H, Zhang, J, Wu, J, Shi, Y. | | Deposit date: | 2005-09-03 | | Release date: | 2006-06-27 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of Urm1 and its implications for the origin of protein modifiers.
Proc.Natl.Acad.Sci.Usa, 103, 2006
|
|
2WHX
 | | A second conformation of the NS3 protease-helicase from dengue virus | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Luo, D, Lescar, J. | | Deposit date: | 2009-05-07 | | Release date: | 2010-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Flexibility between the Protease and Helicase Domains of the Dengue Virus Ns3 Protein Conferred by the Linker Region and its Functional Implications.
J.Biol.Chem., 285, 2010
|
|
7FJT
 | |
8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
|
|
8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
|
|
8EXU
 | | Crystal structure of PI3K-alpha in complex with compound 30 | | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
|
|
