7MMF
 
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-60 | | 分子名称: | (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.891 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MMI
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-23 | | 分子名称: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3/4A protease, ZINC ION | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MM7
 | | Crystal structure of HCV NS3/4A protease in complex with NR02-23 | | 分子名称: | (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.862 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MM5
 | | Crystal structure of HCV NS3/4A protease in complex with NR02-60 | | 分子名称: | (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MMG
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58 | | 分子名称: | 1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, ARGININE, NS3/4A protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MML
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-145 | | 分子名称: | (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, SULFATE ION, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MMH
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7MDP
 | | KRas G12C in complex with G-2897 | | 分子名称: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ... | | 著者 | Oh, A, Frank, Y, Wang, W. | | 登録日 | 2021-04-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
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7MMK
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149 | | 分子名称: | 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MMA
 | | Crystal structure of HCV NS3/4A protease in complex with NR01-145 | | 分子名称: | (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MM9
 | | Crystal structure of HCV NS3/4A protease in complex with NR01-149 | | 分子名称: | 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MM3
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7MM4
 | | Crystal structure of HCV NS3/4A protease in complex with NR01-115 | | 分子名称: | (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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7MMB
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7MMC
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-115 | | 分子名称: | (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ... | | 著者 | Zephyr, J, Schiffer, C.A. | | 登録日 | 2021-04-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
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8SE5
 | | NKG2D complexed with inhibitor 14 | | 分子名称: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein, ... | | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | | 登録日 | 2023-04-08 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D).
Bioorg.Med.Chem.Lett., 96, 2023
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7MME
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7MMD
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8RJZ
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | | 分子名称: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | 著者 | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | 登録日 | 2023-12-22 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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7NEZ
 | | Structure of topotecan-bound ABCG2 | | 分子名称: | (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, ... | | 著者 | Kowal, J, Locher, K, Ni, D, Stahlberg, H. | | 登録日 | 2021-02-05 | | 公開日 | 2021-04-21 | | 最終更新日 | 2021-05-12 | | 実験手法 | ELECTRON MICROSCOPY (3.39 Å) | | 主引用文献 | Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2.
J.Mol.Biol., 433, 2021
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7UNJ
 | | De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester matching geometry of purple bacterial special pair, SP1-ZnPPaM | | 分子名称: | 1,2-ETHANEDIOL, SP1-ZnPPaM designed chlorophyll dimer protein, SULFATE ION, ... | | 著者 | Kennedy, M.A, Stoddard, B.L, Ennist, N.M. | | 登録日 | 2022-04-11 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | De novo design of proteins housing excitonically coupled chlorophyll special pairs.
Nat.Chem.Biol., 2024
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7UNI
 | | De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester, SP2-ZnPPaM | | 分子名称: | 1,2-ETHANEDIOL, PHOSPHATE ION, SP2-ZnPPaM designed chlorophyll dimer protein, ... | | 著者 | Kennedy, M.A, Stoddard, B.L, Ennist, N.M. | | 登録日 | 2022-04-11 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | De novo design of proteins housing excitonically coupled chlorophyll special pairs.
Nat.Chem.Biol., 2024
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7MIY
 | | Human N-type voltage-gated calcium channel Cav2.2 at 3.1 Angstrom resolution | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Yan, N, Gao, S, Yao, X. | | 登録日 | 2021-04-18 | | 公開日 | 2021-07-07 | | 最終更新日 | 2021-08-18 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structure of human Ca v 2.2 channel blocked by the painkiller ziconotide.
Nature, 596, 2021
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8T6L
 | | Cryo-EM structure of rat cardiac sodium channel NaV1.5 with batrachotoxin analog BTX-B | | 分子名称: | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ... | | 著者 | Tonggu, L, Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A. | | 登録日 | 2023-06-16 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Dual receptor-sites reveal the structural basis for hyperactivation of sodium channels by poison-dart toxin batrachotoxin.
Nat Commun, 15, 2024
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | 分子名称: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2021-05-03 | | 公開日 | 2021-07-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.704 Å) | | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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