9JE1
 
 | | Human URAT1 bound to dotinurad | | 分子名称: | Solute carrier family 22 member 12, dotinurad | | 著者 | Wu, C, Zhang, C, Jin, S, Wang, J.J, Dai, A, Jiang, Y, Yang, D, Xu, H.E. | | 登録日 | 2024-09-01 | | 公開日 | 2024-10-16 | | 最終更新日 | 2025-04-16 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Molecular mechanisms of urate transport by the native human URAT1 and its inhibition by anti-gout drugs.
Cell Discov, 11, 2025
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9JDZ
 | | Human URAT1 bound to lesinurad | | 分子名称: | Solute carrier family 22 member 12, lesinurad | | 著者 | Wu, C, Xu, H.E. | | 登録日 | 2024-09-01 | | 公開日 | 2024-10-16 | | 最終更新日 | 2025-04-16 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Molecular mechanisms of urate transport by the native human URAT1 and its inhibition by anti-gout drugs.
Cell Discov, 11, 2025
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8CY8
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8CYI
 | | Cryo-EM structures and computational analysis for enhanced potency in MTA-synergic inhibition of human protein arginine methyltransferase 5 | | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide, ... | | 著者 | Yadav, G.P, Wei, Z, Xiaozhi, Y, Chenglong, L, Jiang, Q. | | 登録日 | 2022-05-23 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | | 主引用文献 | Cryo-EM structure-based selection of computed ligand poses enables design of MTA-synergic PRMT5 inhibitors of better potency.
Commun Biol, 5, 2022
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3M6F
 | | CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID | | 分子名称: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, NITRATE ION | | 著者 | Sheriff, S. | | 登録日 | 2010-03-15 | | 公開日 | 2010-05-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521).
J.Med.Chem., 53, 2010
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9IQE
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9IQF
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9IQG
 | | Cryo-EM structure of MsRv1273c/72c from Mycobacterium smegmatis in the ATP|ADP+Vi-bound Occ (Vi) state | | 分子名称: | ABC transporter transmembrane region, ABC transporter, ATP-binding protein, ... | | 著者 | Lan, Y, Yu, J, Li, J. | | 登録日 | 2024-07-12 | | 公開日 | 2025-05-14 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
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9KWI
 | | Cryo-EM structure of MsRv1273c/72c(E553Q) mutant from Mycobacterium smegmatis in the ATP-bound Occ state | | 分子名称: | ABC transporter, ATP-binding protein, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Lan, Y, Yu, J, Li, J. | | 登録日 | 2024-12-05 | | 公開日 | 2025-05-14 | | 実験手法 | ELECTRON MICROSCOPY (3.19 Å) | | 主引用文献 | Structure and mechanism of a mycobacterial isoniazid efflux pump MsRv1273c/72c with a degenerate nucleotide-binding site.
Nat Commun, 16, 2025
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4N75
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7Q10
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6AJH
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with AU1235 | | 分子名称: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | 著者 | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | 登録日 | 2018-08-27 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.818 Å) | | 主引用文献 | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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6AJI
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with Rimonabant | | 分子名称: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | 著者 | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | 登録日 | 2018-08-27 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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6AJF
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis | | 分子名称: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside | | 著者 | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | 登録日 | 2018-08-27 | | 公開日 | 2018-12-26 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.698 Å) | | 主引用文献 | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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7Q1D
 | | Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, ... | | 著者 | Pontillo, N, Guskov, A. | | 登録日 | 2021-10-18 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | 3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
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7Q0Q
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7Q1X
 | | Acetyltrasferase(3) type IIIa in complex with neomycin B | | 分子名称: | Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Pontillo, N, Guskov, A. | | 登録日 | 2021-10-21 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
To Be Published
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6AJG
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109 | | 分子名称: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, DODECYL-BETA-D-MALTOSIDE, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | 著者 | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | 登録日 | 2018-08-27 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.604 Å) | | 主引用文献 | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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6AJJ
 | | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38 | | 分子名称: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide, Drug exporters of the RND superfamily-like protein,Endolysin, ... | | 著者 | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | | 登録日 | 2018-08-27 | | 公開日 | 2018-12-26 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.794 Å) | | 主引用文献 | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
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7YDX
 | | Crystal structure of human RIPK1 kinase domain in complex with compound RI-962 | | 分子名称: | 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S. | | 登録日 | 2022-07-04 | | 公開日 | 2023-04-19 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.642 Å) | | 主引用文献 | Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | 分子名称: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | 著者 | Ren, J, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-07-13 | | 公開日 | 2013-06-26 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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8H3G
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | | 分子名称: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | | 著者 | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | 登録日 | 2022-10-08 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | | 分子名称: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | 著者 | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | 登録日 | 2022-10-08 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | | 分子名称: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | | 著者 | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | 登録日 | 2022-10-08 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | 分子名称: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | 著者 | Ren, J, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-07-13 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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