8XZ7
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![BU of 8xz7 by Molmil](/molmil-images/mine/8xz7) | FGFR1 kinase domain with a covalent inhibitor 10h | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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8Y22
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![BU of 8y22 by Molmil](/molmil-images/mine/8y22) | FGFR1 kinase domain with a covalent inhibitor 9g | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | Authors: | Chen, X.J, Chen, Y.H. | Deposit date: | 2024-01-25 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.792 Å) | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors. Eur.J.Med.Chem., 275, 2024
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7MF1
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![BU of 7mf1 by Molmil](/molmil-images/mine/7mf1) | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 47D1 Fab heavy chain, ... | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | Deposit date: | 2021-04-08 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2. Cell Rep, 35, 2021
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1MKT
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![BU of 1mkt by Molmil](/molmil-images/mine/1mkt) | |
2G0G
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![BU of 2g0g by Molmil](/molmil-images/mine/2g0g) | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | Descriptor: | 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | Deposit date: | 2006-02-13 | Release date: | 2006-05-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem., 49, 2006
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2G0H
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![BU of 2g0h by Molmil](/molmil-images/mine/2g0h) | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | Descriptor: | N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | Deposit date: | 2006-02-13 | Release date: | 2006-05-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem., 49, 2006
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5DP4
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![BU of 5dp4 by Molmil](/molmil-images/mine/5dp4) | Crystal Structure of EV71 3C Proteinase in complex with compound 3 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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6ZJA
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![BU of 6zja by Molmil](/molmil-images/mine/6zja) | Helicobacter pylori urease with inhibitor bound in the active site | Descriptor: | 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide, NICKEL (II) ION, Urease subunit alpha, ... | Authors: | Luecke, H, Cunha, E. | Deposit date: | 2020-06-28 | Release date: | 2020-12-23 | Last modified: | 2021-02-03 | Method: | ELECTRON MICROSCOPY (2 Å) | Cite: | Cryo-EM structure of Helicobacter pylori urease with an inhibitor in the active site at 2.0 angstrom resolution. Nat Commun, 12, 2021
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4FA8
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![BU of 4fa8 by Molmil](/molmil-images/mine/4fa8) | Multi-pronged modulation of cytokine signaling | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Macrophage colony-stimulating factor 1, Secreted protein BARF1, ... | Authors: | He, X, Shim, A.H. | Deposit date: | 2012-05-21 | Release date: | 2012-08-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Multipronged attenuation of macrophage-colony stimulating factor signaling by Epstein-Barr virus BARF1. Proc.Natl.Acad.Sci.USA, 109, 2012
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6QSU
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![BU of 6qsu by Molmil](/molmil-images/mine/6qsu) | Helicobacter pylori urease with BME bound in the active site | Descriptor: | BETA-MERCAPTOETHANOL, NICKEL (II) ION, Urease subunit alpha, ... | Authors: | Luecke, H, Cunha, E. | Deposit date: | 2019-02-22 | Release date: | 2021-01-20 | Last modified: | 2021-02-03 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | Cryo-EM structure of Helicobacter pylori urease with an inhibitor in the active site at 2.0 angstrom resolution. Nat Commun, 12, 2021
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3UIM
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4OAS
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![BU of 4oas by Molmil](/molmil-images/mine/4oas) | co-crystal structure of MDM2 (17-111) in complex with compound 25 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-06 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AMG 232, a Potent, Selective, and Orally Bioavailable MDM2-p53 Inhibitor in Clinical Development. J.Med.Chem., 57, 2014
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6DWO
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![BU of 6dwo by Molmil](/molmil-images/mine/6dwo) | |
7PQY
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![BU of 7pqy by Molmil](/molmil-images/mine/7pqy) | Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with FI-3A Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, FI-3A Fab heavy chain, FI-3A Fab light chain, ... | Authors: | Zhou, D, Ren, J, Stuart, D. | Deposit date: | 2021-09-20 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2. Theranostics, 12, 2022
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7PQZ
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![BU of 7pqz by Molmil](/molmil-images/mine/7pqz) | Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with FI-3A and FD-11A Fabs | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FD-11A Fab heavy chain, FD-11A Fab light chain, ... | Authors: | Zhou, D, Ren, J, Stuart, D.I. | Deposit date: | 2021-09-20 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2. Theranostics, 12, 2022
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7PR0
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![BU of 7pr0 by Molmil](/molmil-images/mine/7pr0) | Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with FD-5D Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, FD-5D Fab heavy chain, ... | Authors: | Zhou, D, Ren, J, Stuart, D.I. | Deposit date: | 2021-09-20 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2. Theranostics, 12, 2022
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7Q0A
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![BU of 7q0a by Molmil](/molmil-images/mine/7q0a) | SARS-CoV-2 Spike ectodomain with Fab FI3A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FI3A fab Light chain, ... | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | Deposit date: | 2021-10-14 | Release date: | 2022-02-23 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | Structures and therapeutic potential of anti-RBD human monoclonal antibodies against SARS-CoV-2. Theranostics, 12, 2022
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4U7O
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![BU of 4u7o by Molmil](/molmil-images/mine/4u7o) | Active histidine kinase bound with ATP | Descriptor: | AMP PHOSPHORAMIDATE, Histidine protein kinase sensor protein | Authors: | Cai, Y, Hu, X, Sang, J. | Deposit date: | 2014-07-31 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | Conformational dynamics of the essential sensor histidine kinase WalK. Acta Crystallogr D Struct Biol, 73, 2017
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4U7N
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![BU of 4u7n by Molmil](/molmil-images/mine/4u7n) | Inactive structure of histidine kinase | Descriptor: | Histidine protein kinase sensor protein | Authors: | Cai, Y, Hu, X, Sang, J. | Deposit date: | 2014-07-31 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Conformational dynamics of the essential sensor histidine kinase WalK. Acta Crystallogr D Struct Biol, 73, 2017
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7LEZ
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![BU of 7lez by Molmil](/molmil-images/mine/7lez) | Trimeric human Arginase 1 in complex with mAb1 - 2 hArg:2 mAb1 complex | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb1 heavy chain, ... | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | Deposit date: | 2021-01-15 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (4.15 Å) | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action. Commun Biol, 4, 2021
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7LEY
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![BU of 7ley by Molmil](/molmil-images/mine/7ley) | Trimeric human Arginase 1 in complex with mAb5 | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb5 heavy chain, ... | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | Deposit date: | 2021-01-15 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action. Commun Biol, 4, 2021
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7LEX
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7LF0
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![BU of 7lf0 by Molmil](/molmil-images/mine/7lf0) | |
7LF2
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![BU of 7lf2 by Molmil](/molmil-images/mine/7lf2) | Trimeric human Arginase 1 in complex with mAb4 | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb4 monoclonal antibody heavy chain, ... | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | Deposit date: | 2021-01-15 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (3.72 Å) | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action. Commun Biol, 4, 2021
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7LF1
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![BU of 7lf1 by Molmil](/molmil-images/mine/7lf1) | Trimeric human Arginase 1 in complex with mAb3 | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb3 heavy chain, ... | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | Deposit date: | 2021-01-15 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (4.04 Å) | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action. Commun Biol, 4, 2021
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