3Q32
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![BU of 3q32 by Molmil](/molmil-images/mine/3q32) | Structure of Janus kinase 2 with a pyrrolotriazine inhibitor | Descriptor: | 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2010-12-21 | Release date: | 2011-02-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3. Bioorg.Med.Chem.Lett., 21, 2011
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5NGH
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8GPY
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![BU of 8gpy by Molmil](/molmil-images/mine/8gpy) | Crystal structure of Omicron BA.4/5 RBD in complex with a neutralizing antibody scFv | Descriptor: | Spike protein S1, scFv | Authors: | Gao, Y.X, Song, Z.D, Wang, W.M, Guo, Y. | Deposit date: | 2022-08-27 | Release date: | 2023-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection. Nat Commun, 14, 2023
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8GTP
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![BU of 8gtp by Molmil](/molmil-images/mine/8gtp) | cryo-EM structure of Omicron BA.5 S protein in complex with XGv289 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | Deposit date: | 2022-09-08 | Release date: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants. Cell Discov, 9, 2023
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8GTO
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![BU of 8gto by Molmil](/molmil-images/mine/8gto) | cryo-EM structure of Omicron BA.5 S protein in complex with XGv282 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | Deposit date: | 2022-09-08 | Release date: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants. Cell Discov, 9, 2023
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8GTQ
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![BU of 8gtq by Molmil](/molmil-images/mine/8gtq) | cryo-EM structure of Omicron BA.5 S protein in complex with S2L20 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | Deposit date: | 2022-09-08 | Release date: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants. Cell Discov, 9, 2023
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6LJ9
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![BU of 6lj9 by Molmil](/molmil-images/mine/6lj9) | |
6LJB
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3K98
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![BU of 3k98 by Molmil](/molmil-images/mine/3k98) | HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide | Descriptor: | (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Gajiwala, K.S, Davies II, J.F. | Deposit date: | 2009-10-15 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53, 2010
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6LP9
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![BU of 6lp9 by Molmil](/molmil-images/mine/6lp9) | the protein of cat virus | Descriptor: | nsp1 protein | Authors: | Shen, Z, Peng, G.Q. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Structural and Biological Basis of Alphacoronavirus nsp1 Associated with Host Proliferation and Immune Evasion. Viruses, 12, 2020
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3K97
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3K99
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![BU of 3k99 by Molmil](/molmil-images/mine/3k99) | HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | Descriptor: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S, Davies II, J.F. | Deposit date: | 2009-10-15 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53, 2010
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6LPA
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![BU of 6lpa by Molmil](/molmil-images/mine/6lpa) | The nsp1 protein of a new porcine coronavirus | Descriptor: | sp1 protein | Authors: | Shen, Z, Peng, G.Q. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Structural and Biological Basis of Alphacoronavirus nsp1 Associated with Host Proliferation and Immune Evasion. Viruses, 12, 2020
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6TCY
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![BU of 6tcy by Molmil](/molmil-images/mine/6tcy) | |
3FM9
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![BU of 3fm9 by Molmil](/molmil-images/mine/3fm9) | Analysis of the Structural Determinants Underlying Discrimination between Substrate and Solvent in beta-Phosphoglucomutase Catalysis | Descriptor: | Beta-phosphoglucomutase, MAGNESIUM ION | Authors: | Finci, L, Lahiri, S, Peisach, E, Allen, K.N. | Deposit date: | 2008-12-19 | Release date: | 2009-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Analysis of the structural determinants underlying discrimination between substrate and solvent in beta-phosphoglucomutase catalysis. Biochemistry, 48, 2009
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8XC4
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![BU of 8xc4 by Molmil](/molmil-images/mine/8xc4) | Nipah virus attachment glycoprotein head domain in complex with a broadly neutralizing antibody 1E5 | Descriptor: | 1E5-VH, 1E5-VL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Fan, P.F, Yu, C.M, Chen, W. | Deposit date: | 2023-12-08 | Release date: | 2024-01-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | A potent Henipavirus cross-neutralizing antibody reveals a dynamic fusion-triggering pattern of the G-tetramer. Nat Commun, 15, 2024
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8GW4
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![BU of 8gw4 by Molmil](/molmil-images/mine/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
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![BU of 8gws by Molmil](/molmil-images/mine/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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4NA8
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![BU of 4na8 by Molmil](/molmil-images/mine/4na8) | Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ... | Authors: | Wei, A. | Deposit date: | 2013-10-21 | Release date: | 2014-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors. J.Med.Chem., 57, 2014
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4NA7
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![BU of 4na7 by Molmil](/molmil-images/mine/4na7) | Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid | Descriptor: | 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid, Coagulation factor XI, SULFATE ION | Authors: | Wei, A. | Deposit date: | 2013-10-21 | Release date: | 2014-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors. J.Med.Chem., 57, 2014
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4PIV
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![BU of 4piv by Molmil](/molmil-images/mine/4piv) | Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069 | Descriptor: | 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CACODYLATE ION, Fatty acid synthase, ... | Authors: | Williams, S.P, Wang, L, Brown, K.K, Parrish, C.A, Hardwicke, M.A. | Deposit date: | 2014-05-09 | Release date: | 2014-07-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | A human fatty acid synthase inhibitor binds beta-ketoacyl reductase in the keto-substrate site. Nat.Chem.Biol., 10, 2014
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4NA9
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![BU of 4na9 by Molmil](/molmil-images/mine/4na9) | Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid | Descriptor: | 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid, CALCIUM ION, Coagulation factor VII heavy chain, ... | Authors: | Wei, A. | Deposit date: | 2013-10-21 | Release date: | 2014-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors. J.Med.Chem., 57, 2014
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5YP6
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![BU of 5yp6 by Molmil](/molmil-images/mine/5yp6) | RORgamma (263-509) complexed with SRC2 and Compound 6 | Descriptor: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, SRC2 | Authors: | Gao, M, Cai, W. | Deposit date: | 2017-11-01 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists ACS Med Chem Lett, 9, 2018
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5YJ3
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![BU of 5yj3 by Molmil](/molmil-images/mine/5yj3) | Crystal structure of TZAP and telomeric DNA complex | Descriptor: | DNA (5'-D(*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*C)-3'), DNA (5'-D(*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), Telomere zinc finger-associated protein, ... | Authors: | Li, F, Zhao, Y. | Deposit date: | 2017-10-07 | Release date: | 2017-12-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.845 Å) | Cite: | The 11th C2H2 zinc finger and an adjacent C-terminal arm are responsible for TZAP recognition of telomeric DNA. Cell Res., 28, 2018
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5YP5
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![BU of 5yp5 by Molmil](/molmil-images/mine/5yp5) | Crystal structure of RORgamma complexed with SRC2 and compound 5d | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide, Nuclear receptor ROR-gamma, SRC2-2 peptide | Authors: | Gao, M, Cai, W, Chunwa, C. | Deposit date: | 2017-11-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists ACS Med Chem Lett, 9, 2018
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