8GW4
 
 | | SARS-CoV-2 Mpro 1-302/C145A in complex with peptide 8-1 | | Descriptor: | Replicase polyprotein 1ab, peptide 8-1 | | Authors: | Liu, M, Huang, H. | | Deposit date: | 2022-09-16 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8GWS
 | | SARS-CoV-2 Mpro 1-302 c145a in complex with peptide 4 | | Descriptor: | Replicase polyprotein 1ab, VAL-LYS-LEU-GLN-ALA-ILE-PHE-ARG | | Authors: | Liu, M, Fu, Z, Huang, H. | | Deposit date: | 2022-09-17 | | Release date: | 2023-08-23 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8HTR
 | | Crystal structure of Bcl2 in complex with S-9c | | Descriptor: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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8HTS
 | | Crystal structure of Bcl2 in complex with S-10r | | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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8HQ8
 | | Bry-LHCII homotrimer of Bryopsis corticulans | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Li, Z.H, Shen, J.R, Wang, W.D. | | Deposit date: | 2022-12-13 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and functional properties of different types of siphonous LHCII trimers from an intertidal green alga Bryopsis corticulans.
Structure, 31, 2023
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8HPD
 | | Bry-LHCII heterotrimer of Bryopsis corticulans | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, CHLOROPHYLL A, ... | | Authors: | Li, Z.H, Shen, J.R, Wang, W.D. | | Deposit date: | 2022-12-12 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural and functional properties of different types of siphonous LHCII trimers from an intertidal green alga Bryopsis corticulans.
Structure, 31, 2023
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8HLV
 | | Bry-LHCII homotrimer of Bryopsis corticulans | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, CHLOROPHYLL A, ... | | Authors: | Li, Z.H, Shen, J.R, Wang, W.D. | | Deposit date: | 2022-12-01 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (2.55 Å) | | Cite: | Structural and functional properties of different types of siphonous LHCII trimers from an intertidal green alga Bryopsis corticulans.
Structure, 31, 2023
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2VUC
 | | PA-IIL lectin from Pseudomonas aeruginosa complexed with Fucose- derived glycomimetics | | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, SULFATE ION, ... | | Authors: | Beha, S, Marotte, K, Sabin, C, Mitchell, E.P, Imberty, A, Roy, R. | | Deposit date: | 2008-05-22 | | Release date: | 2009-07-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Fucose-Derived Glycomimetics as High Affinity Ligands for Bacterial Lectin Pa-Iil from Pseudomonas Aeruginosa
To be Published
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5E83
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT440, CO-CRYSTALLIZATION EXPERIMENT | | Descriptor: | 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol, CARBON MONOXIDE, GLYCEROL, ... | | Authors: | Patskovska, L, Patskovsky, Y, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2015-10-13 | | Release date: | 2016-07-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | GBT440 increases haemoglobin oxygen affinity, reduces sickling and prolongs RBC half-life in a murine model of sickle cell disease.
Br.J.Haematol., 175, 2016
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5H7E
 | | Crystal Structure of native drCPDase | | Descriptor: | GLYCEROL, RNA 2',3'-cyclic phosphodiesterase, SULFATE ION | | Authors: | Han, W, Hua, Y, Zhao, Y. | | Deposit date: | 2016-11-18 | | Release date: | 2017-09-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the RNA 2',3'-cyclic phosphodiesterase from Deinococcus radiodurans
Acta Crystallogr F Struct Biol Commun, 73, 2017
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7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
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6EKQ
 | | Crystal structure of the human BRPF1 bromodomain complexed with BZ054 in space group C2 | | Descriptor: | NITRATE ION, Peregrin, ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-09-26 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Eur J Med Chem, 155, 2018
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4XWW
 | | Crystal structure of RNase J complexed with RNA | | Descriptor: | DR2417, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Lu, M, Zhang, H, Xu, Q, Hua, Y, Zhao, Y. | | Deposit date: | 2015-01-29 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into catalysis and dimerization enhanced exonuclease activity of RNase J
Nucleic Acids Res., 43, 2015
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6EIH
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6ERE
 | | Crystal structure of a computationally designed colicin endonuclease and immunity pair colEdes3/Imdes3 | | Descriptor: | Immunity, PHOSPHATE ION, colicin | | Authors: | Netzer, R, Listov, D, Dym, O, Albeck, S, Knop, O, Fleishman, S.J. | | Deposit date: | 2017-10-18 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Ultrahigh specificity in a network of computationally designed protein-interaction pairs.
Nat Commun, 9, 2018
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4XWT
 | | Crystal structure of RNase J complexed with UMP | | Descriptor: | DR2417, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Lu, M, Zhang, H, Xu, Q, Hua, Y, Zhao, Y. | | Deposit date: | 2015-01-29 | | Release date: | 2015-12-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Structural insights into catalysis and dimerization enhanced exonuclease activity of RNase J
Nucleic Acids Res., 43, 2015
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6FAY
 | | Teneurin3 monomer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Odz3 protein | | Authors: | Janssen, B.J.C, Meijer, D.H.M, van Bezouwen, L.S. | | Deposit date: | 2017-12-18 | | Release date: | 2018-03-28 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structures of Teneurin adhesion receptors reveal an ancient fold for cell-cell interaction.
Nat Commun, 9, 2018
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6FB3
 | | Teneurin 2 Partial Extracellular Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Teneurin-2, ... | | Authors: | Jackson, V.A, Carrasquero, M, Lowe, E.D, Seiradake, E. | | Deposit date: | 2017-12-18 | | Release date: | 2018-03-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structures of Teneurin adhesion receptors reveal an ancient fold for cell-cell interaction.
Nat Commun, 9, 2018
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5L7F
 | | Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21. | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CALCIUM ION, ... | | Authors: | Tepshi, L, Bordenave, T, Rouanet-Mehouas, C, Devel, L, Dive, V, Stura, E.A. | | Deposit date: | 2016-06-03 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes.
Bioconjug.Chem., 27, 2016
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4XPU
 | | The crystal structure of EndoV from E.coli | | Descriptor: | Endonuclease V | | Authors: | Xie, W, Zhang, Z. | | Deposit date: | 2015-01-18 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of E. coli endonuclease V, an essential enzyme for deamination repair
Sci Rep, 5, 2015
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6K7P
 | | Crystal structure of human AFF4-THD domain | | Descriptor: | AF4/FMR2 family member 4 | | Authors: | Tang, D, Xue, Y, Li, S, Cheng, W, Duan, J, Wang, J, Qi, S. | | Deposit date: | 2019-06-08 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and functional insight into the effect of AFF4 dimerization on activation of HIV-1 proviral transcription.
Cell Discov, 6, 2020
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6J6M
 | | Co-crystal structure of BTK kinase domain with Zanubrutinib | | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | | Authors: | Zhou, X, Hong, Y. | | Deposit date: | 2019-01-15 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
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4HYS
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4PY1
 | | Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | | Descriptor: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Han, S, Knafels, J.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-09-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold.
Bioorg.Med.Chem.Lett., 24, 2014
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4HYU
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