5GJ6
 
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5H3X
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5GGZ
 | | Crystal structure of novel inhibitor bound with Hsp90 | | Descriptor: | Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone | | Authors: | Chen, T.T, Li, J, Xu, Y.C. | | Deposit date: | 2016-06-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90
J. Med. Chem., 59, 2016
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7BWJ
 | | crystal structure of SARS-CoV-2 antibody with RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody heavy chain, ... | | Authors: | Wang, X, Ge, J. | | Deposit date: | 2020-04-14 | | Release date: | 2020-06-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Human neutralizing antibodies elicited by SARS-CoV-2 infection.
Nature, 584, 2020
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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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7CRH
 | | Cryo-EM structure of SKF83959 bound dopamine receptor DRD1-Gs signaling complex | | Descriptor: | (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol, D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Yan, W, Shao, Z.H. | | Deposit date: | 2020-08-13 | | Release date: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes.
Cell, 184, 2021
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7CKW
 | | Cryo-EM structure of Fenoldopam bound dopamine receptor DRD1-Gs signaling complex | | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, CHOLESTEROL, D(1A) dopamine receptor, ... | | Authors: | Yan, W, Shao, W. | | Deposit date: | 2020-07-20 | | Release date: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes.
Cell, 184, 2021
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7CKZ
 | | Cryo-EM structure of Dopamine and LY3154207 bound dopamine receptor DRD1-Gs signaling complex | | Descriptor: | 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone, CHOLESTEROL, D(1A) dopamine receptor, ... | | Authors: | Yan, W, Shao, Z. | | Deposit date: | 2020-07-20 | | Release date: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes.
Cell, 184, 2021
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7CKY
 | | Cryo-EM structure of PW0464 bound dopamine receptor DRD1-Gs signaling complex | | Descriptor: | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione, CHOLESTEROL, D(1A) dopamine receptor, ... | | Authors: | Yan, W, Shao, Z. | | Deposit date: | 2020-07-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes.
Cell, 184, 2021
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7CKX
 | | Cryo-EM structure of A77636 bound dopamine receptor DRD1-Gs signaling complex | | Descriptor: | (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol, CHOLESTEROL, D(1A) dopamine receptor, ... | | Authors: | Yan, W, Shao, Z. | | Deposit date: | 2020-07-20 | | Release date: | 2021-03-03 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes.
Cell, 184, 2021
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7ULA
 | | Structure of the Pseudomonas putida AlgKX modification and secretion complex | | Descriptor: | Alginate biosynthesis protein AlgK, Alginate biosynthesis protein AlgX, CHLORIDE ION, ... | | Authors: | Gheorghita, A.A, Li, E.Y, Pfoh, R, Howell, P.L. | | Deposit date: | 2022-04-04 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure of the AlgKX modification and secretion complex required for alginate production and biofilm attachment in Pseudomonas aeruginosa.
Nat Commun, 13, 2022
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7XNA
 | | Crystal structure of somatostatin receptor 2 (SSTR2) with peptide antagonist CYN 154806 | | Descriptor: | CYN 154806, Somatostatin receptor type 2,Endo-1,4-beta-xylanase | | Authors: | Zhao, W, Han, S, Qiu, N, Feng, W, Lu, M, Yang, D, Wang, M.-W, Wu, B, Zhao, Q. | | Deposit date: | 2022-04-28 | | Release date: | 2022-08-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
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7XN9
 | | Crystal structure of SSTR2 and L-054,522 complex | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Somatostatin receptor type 2,Endo-1,4-beta-xylanase, tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate | | Authors: | Zhao, W, Han, S, Qiu, N, Feng, W, Lu, M, Yang, D, Wang, M.-W, Wu, B, Zhao, Q. | | Deposit date: | 2022-04-28 | | Release date: | 2022-08-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
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7EMN
 | | The atomic structure of SHP2 E76A mutant | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Luo, F, Xie, J.J, Zhu, J.D, Liu, C. | | Deposit date: | 2021-04-14 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A novel partially open state of SHP2 points to a "multiple gear" regulation mechanism.
J.Biol.Chem., 296, 2021
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7V50
 | | Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H. | | Deposit date: | 2021-08-16 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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7V51
 | | BVMO_negative mutant D432V | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H.-L. | | Deposit date: | 2021-08-16 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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7V4X
 | | Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H. | | Deposit date: | 2021-08-15 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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7CL0
 | | Crystal structure of human SIRT6 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... | | Authors: | Song, K, Zhang, J. | | Deposit date: | 2020-07-20 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Reply to: Binding site for MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
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7CL1
 | | Human SIRT6 in complex with allosteric activator MDL-801 (3.2A) | | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Song, K, Zhang, J. | | Deposit date: | 2020-07-20 | | Release date: | 2021-02-24 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Reply to: Binding site for MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
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