7RNH
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | Descriptor: | 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RLS
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | Descriptor: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-26 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RNK
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RM2
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | Descriptor: | 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-26 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RME
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 | Descriptor: | 3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-27 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RMB
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 | Descriptor: | 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-27 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RN4
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RMZ
| Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-28 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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5XVA
| Crystal Structure of PAK4 in complex with inhibitor CZH216 | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5XVG
| Crystal Structure of PAK4 in complex with inhibitor CZH226 | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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8JWY
| Crystal structure of A2AR-T4L in complex with 2-118 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, Adenosine receptor A2a,Endolysin, ... | Authors: | Weng, Y, Chen, Y, Xu, Y, Song, G. | Deposit date: | 2023-06-29 | Release date: | 2023-08-16 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structural insight into the dual-antagonistic mechanism of AB928 on adenosine A 2 receptors. Sci China Life Sci, 67, 2024
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8JWZ
| Crystal structure of A2AR-T4L in complex with AB928 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, Adenosine receptor A2a,Endolysin, ... | Authors: | Weng, Y, Chen, Y, Xu, Y, Song, G. | Deposit date: | 2023-06-29 | Release date: | 2023-08-16 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structural insight into the dual-antagonistic mechanism of AB928 on adenosine A 2 receptors. Sci China Life Sci, 67, 2024
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5XA6
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5XXI
| Crystal structure of CYP2C9 in complex with multiple losartan molecules | Descriptor: | Cytochrome P450 2C9, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Maekawa, K, Adachi, M, Shah, M.B. | Deposit date: | 2017-07-04 | Release date: | 2017-10-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis of Single-Nucleotide Polymorphisms in Cytochrome P450 2C9 Biochemistry, 56, 2017
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5YMU
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7V26
| XG005-bound SARS-CoV-2 S | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, XG005 Heavy chain, ... | Authors: | Zhan, W.Q, Zhang, X, Sun, L, Chen, Z.G. | Deposit date: | 2021-08-07 | Release date: | 2021-10-20 | Last modified: | 2022-07-06 | Method: | ELECTRON MICROSCOPY (3.85 Å) | Cite: | An ultrapotent pan-beta-coronavirus lineage B ( beta-CoV-B) neutralizing antibody locks the receptor-binding domain in closed conformation by targeting its conserved epitope. Protein Cell, 13, 2022
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5YSX
| Structure of P domain of GII.2 Noroviruses | Descriptor: | VP1 | Authors: | Duan, Z, Ao, Y. | Deposit date: | 2017-11-16 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.202 Å) | Cite: | Genetic Analysis of Reemerging GII.P16-GII.2 Noroviruses in 2016-2017 in China. J. Infect. Dis., 218, 2018
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7YVR
| Crystal Structure of L-Threonine Aldolase from Neptunomonas marina | Descriptor: | GLYCEROL, L-threonine aldolase | Authors: | He, Y.Z, Wang, J, Yan, W.P, Zhang, Y, Feng, Y. | Deposit date: | 2022-08-19 | Release date: | 2023-05-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Engineering of the L-Threonine Aldolase from Neptunomonas marine for the Efficient Synthesis of beta-Hydroxy-alpha-amino Acids via C-C Formation Acs Catalysis, 2023
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5YMT
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5YMS
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5ZHG
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8X73
| Crystal structure of Peroxiredoxin I in complex with compound 19-069 | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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8X71
| Crystal structure of Peroxiredoxin I in complex with compound 19-064 | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2023-11-22 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors. J.Med.Chem., 67, 2024
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5ZH6
| Crystal structure of Parvalbumin SPV-II of Mustelus griseus | Descriptor: | CALCIUM ION, Parvalbumin SPV-II, SULFATE ION | Authors: | Yang, R.Q, Chen, Y.L, Jin, T.C, Cao, M.J. | Deposit date: | 2018-03-11 | Release date: | 2018-08-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Purification, Characterization, and Crystal Structure of Parvalbumins, the Major Allergens in Mustelus griseus. J. Agric. Food Chem., 66, 2018
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5ZHO
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