7YQF
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![BU of 7yqf by Molmil](/molmil-images/mine/7yqf) | Crystal structure of PDE4D complexed with glycyrrhisoflavone | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | Deposit date: | 2022-08-06 | Release date: | 2023-07-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19. Proc.Natl.Acad.Sci.USA, 120, 2023
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6CFR
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6CFU
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7XHE
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![BU of 7xhe by Molmil](/molmil-images/mine/7xhe) | Crystal structure of CBP bromodomain liganded with CCS151 | Descriptor: | (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-04-08 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain Biochem.Biophys.Res.Commun., 623, 2022
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7XH6
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![BU of 7xh6 by Molmil](/molmil-images/mine/7xh6) | Crystal structure of CBP bromodomain liganded with CCS1477 | Descriptor: | (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-04-07 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain Biochem.Biophys.Res.Commun., 623, 2022
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7XI0
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![BU of 7xi0 by Molmil](/molmil-images/mine/7xi0) | Crystal structure of CBP bromodomain liganded with CCS150 | Descriptor: | (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, GLYCEROL | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-04-11 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain Biochem.Biophys.Res.Commun., 623, 2022
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5ZZ2
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![BU of 5zz2 by Molmil](/molmil-images/mine/5zz2) | Crystal structure of PDE5 in complex with inhibitor LW1634 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-05-29 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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2J5F
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6ACB
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![BU of 6acb by Molmil](/molmil-images/mine/6acb) | Crystal structure of PDE5 in complex with inhibitor LW1805 | Descriptor: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | Deposit date: | 2018-07-26 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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2J5E
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7WUI
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![BU of 7wui by Molmil](/molmil-images/mine/7wui) | Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | Descriptor: | Adhesion G-protein coupled receptor G2,mCherry, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Guo, S.C, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | Deposit date: | 2022-02-08 | Release date: | 2022-04-27 | Last modified: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4. Nature, 604, 2022
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5UGC
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![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-08 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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7WUJ
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![BU of 7wuj by Molmil](/molmil-images/mine/7wuj) | Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | Descriptor: | Adhesion G-protein coupled receptor G4,Uncharacterized protein, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Guo, S.C, Huang, S.M, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | Deposit date: | 2022-02-08 | Release date: | 2022-04-27 | Last modified: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4. Nature, 604, 2022
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UG9
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![BU of 5ug9 by Molmil](/molmil-images/mine/5ug9) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2018-10-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGA
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![BU of 5uga by Molmil](/molmil-images/mine/5uga) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2017-01-07 | Release date: | 2017-03-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGB
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7WVP
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![BU of 7wvp by Molmil](/molmil-images/mine/7wvp) | |
7WVQ
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8JP2
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![BU of 8jp2 by Molmil](/molmil-images/mine/8jp2) | Crystal structure of AKR1C1 in complex with DFV | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | Deposit date: | 2023-06-10 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis. Chem.Biol.Interact., 385, 2023
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8JP1
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![BU of 8jp1 by Molmil](/molmil-images/mine/8jp1) | Crystal structure of AKR1C3 in complex with DFV | Descriptor: | 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P. | Deposit date: | 2023-06-10 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of AKR1Cs by liquiritigenin and the structural basis. Chem.Biol.Interact., 385, 2023
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2QTF
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![BU of 2qtf by Molmil](/molmil-images/mine/2qtf) | Crystal structure of a GTP-binding protein from the hyperthermophilic archaeon Sulfolobus solfataricus | Descriptor: | ACETATE ION, CADMIUM ION, GTP-binding protein, ... | Authors: | Wu, H, Sun, L, Brouns, S.J, Fu, S, Rao, Z, Van der Oost, J. | Deposit date: | 2007-08-02 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a GTP-binding protein from the hyperthermophilic archaeon Sulfolobus solfataricus. To be Published
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2QTH
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![BU of 2qth by Molmil](/molmil-images/mine/2qth) | Crystal structure of a GTP-binding protein from the hyperthermophilic archaeon Sulfolobus solfataricus in complex with GDP | Descriptor: | ACETATE ION, CADMIUM ION, GTP-binding protein, ... | Authors: | Wu, H, Sun, L, Brouns, S.J, Fu, S, Rao, Z, Van der Oost, J. | Deposit date: | 2007-08-02 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a GTP-binding protein from the hyperthermophilic archaeon Sulfolobus solfataricus. To be Published
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7SHU
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![BU of 7shu by Molmil](/molmil-images/mine/7shu) | IgE-Fc in complex with omalizumab variant C02 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin heavy constant epsilon, ... | Authors: | Pennington, L.F, Jardetzky, T.J, Kleinboelting, S. | Deposit date: | 2021-10-11 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex. Nat Commun, 12, 2021
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7SHZ
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![BU of 7shz by Molmil](/molmil-images/mine/7shz) | IgE-Fc in complex with HAE | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Pennington, L.F, Jardetzky, T.J, Kleinboelting, S. | Deposit date: | 2021-10-11 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex. Nat Commun, 12, 2021
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