8FB2
 
 | | HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET | | Descriptor: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione, 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Vajdos, F.F. | | Deposit date: | 2022-11-29 | | Release date: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
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6SGD
 | | Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24 | | Descriptor: | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SODIUM ION, ... | | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | | Deposit date: | 2019-08-04 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
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5OSK
 | | Tubulin-7j complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one, CALCIUM ION, ... | | Authors: | Menchon, G, Prota, A.E, Steinmetz, M.O, Potter, B.V.L. | | Deposit date: | 2017-08-17 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Quinazolinone-Based Anticancer Agents: Synthesis, Antiproliferative SAR, Antitubulin Activity, and Tubulin Co-crystal Structure.
J. Med. Chem., 61, 2018
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6SGI
 | | Nek2 kinase bound to inhibitor 96 | | Descriptor: | 4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, Serine/threonine-protein kinase Nek2 | | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | | Deposit date: | 2019-08-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
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5FQT
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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8T25
 | | Cryo-EM structure of the RBD-ACE2 interface of the SARS-CoV-2 trimeric spike protein bound to ACE2 receptor after local refinement at downRBD conformation. | | Descriptor: | Angiotensin-converting enzyme, Spike glycoprotein | | Authors: | Ahn, H.M, Calderon, B, Fan, X, Gao, Y, Horgan, N, Zhou, B, Liang, B. | | Deposit date: | 2023-06-05 | | Release date: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Structural basis of the American mink ACE2 binding by Y453F trimeric spike glycoproteins of SARS-CoV-2.
J Med Virol, 95, 2023
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8T23
 | | Cryo-EM structure of the RBD-ACE2 interface of the SARS-CoV-2 trimeric spike protein bound to ACE2 receptor after local refinement at upRBD conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Ahn, H.M, Calderon, B, Fan, X, Gao, Y, Horgan, N, Zhou, B, Liang, B. | | Deposit date: | 2023-06-05 | | Release date: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (3.87 Å) | | Cite: | Structural basis of the American mink ACE2 binding by Y453F trimeric spike glycoproteins of SARS-CoV-2.
J Med Virol, 95, 2023
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5VOM
 | | Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 | | Descriptor: | 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide, Bromodomain-containing protein 4 | | Authors: | Toms, A.V, Herbertz, T. | | Deposit date: | 2017-05-03 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains.
ACS Med Chem Lett, 8, 2017
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5YJO
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6AYD
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6BQJ
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6SGH
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6RVK
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)- | | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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5NVY
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamidopropanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl) pyrrolidine-2-carboxamide (ligand 11) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Soares, P, Gadd, M.S, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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6BQK
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5FQP
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | | Descriptor: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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6RVL
 | | Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6RVF
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6CDM
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5G3M
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | Descriptor: | 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sandmark, J, Bodin, C, Hallberg, K. | | Deposit date: | 2016-04-29 | | Release date: | 2016-09-14 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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5ZNC
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6CDO
 | | Structure of vaccine-elicited HIV-1 neutralizing antibody vFP16.02 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP16.02 Fab heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-16 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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5GS4
 | | Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist | | Descriptor: | ARG-IAS-ILE-LEU-DNP-ARG-LEU-LEU-GLN, ESTRADIOL, Estrogen receptor, ... | | Authors: | Xie, M, Wang, T, Li, Z.-G. | | Deposit date: | 2016-08-13 | | Release date: | 2017-08-30 | | Last modified: | 2018-07-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis of Inhibition of ER alpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides
J. Med. Chem., 60, 2017
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6CDP
 | | Vaccine-elicited HIV-1 neutralizing antibody vFP20.01 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP20.01 Fab heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-16 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (2.456 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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9C5E
 | | Covalent Complex Between Parkin Catalytic (Rcat) Domain and Ubiquitin | | Descriptor: | 1.7.6 3-bromanylpropan-1-amine, E3 ubiquitin-protein ligase parkin, Ubiquitin, ... | | Authors: | Connelly, E.M, Rintala-Dempsey, A.C, Gundogdu, M, Freeman, E.A, Koszela, J, Aguirre, J.D, Zhu, G, Kamarainen, O, Tadayon, R, Walden, H, Shaw, G.S. | | Deposit date: | 2024-06-06 | | Release date: | 2024-08-14 | | Method: | SOLUTION NMR | | Cite: | Capturing the catalytic intermediates of parkin ubiquitination.
Proc.Natl.Acad.Sci.USA, 121, 2024
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