7JKV
| Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, PENTAETHYLENE GLYCOL | 著者 | Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H. | 登録日 | 2020-07-29 | 公開日 | 2020-09-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 12, 2021
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6MCS
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | 著者 | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2018-09-02 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants. Antimicrob.Agents Chemother., 63, 2019
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6MCR
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2018-09-02 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants. Antimicrob.Agents Chemother., 63, 2019
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6OYR
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-05-15 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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7DBN
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V/F160M:DNA:dCTP ternary complex | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2020-10-21 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Biochemical and Structural Properties of Entecavir-Resistant Hepatitis B Virus Polymerase with L180M/M204V Mutations. J.Virol., 95, 2021
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7DBM
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/M184V:DNA:dGTP ternary complex | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2020-10-21 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Biochemical and Structural Properties of Entecavir-Resistant Hepatitis B Virus Polymerase with L180M/M204V Mutations. J.Virol., 95, 2021
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8X20
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:E-CFCP-TP ternary complex | 分子名称: | DNA/RNA (38-MER), E-CFCP-triphosphate, GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Mitsuya, H. | 登録日 | 2023-11-09 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Deviated binding of anti-HBV nucleoside analog E-CFCP-TP to the reverse transcriptase active site attenuates the effect of drug-resistant mutations. Sci Rep, 14, 2024
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8X21
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:ETV-TP ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Mitsuya, H. | 登録日 | 2023-11-09 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Deviated binding of anti-HBV nucleoside analog E-CFCP-TP to the reverse transcriptase active site attenuates the effect of drug-resistant mutations. Sci Rep, 14, 2024
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8X1Z
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y:DNA:E-CFCP-TP ternary complex | 分子名称: | DNA/RNA (38-MER), E-CFCP-triphosphate, GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Mitsuya, H. | 登録日 | 2023-11-09 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Deviated binding of anti-HBV nucleoside analog E-CFCP-TP to the reverse transcriptase active site attenuates the effect of drug-resistant mutations. Sci Rep, 14, 2024
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8X22
| HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:dGTP ternary complex | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Mitsuya, H. | 登録日 | 2023-11-09 | 公開日 | 2024-07-17 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Deviated binding of anti-HBV nucleoside analog E-CFCP-TP to the reverse transcriptase active site attenuates the effect of drug-resistant mutations. Sci Rep, 14, 2024
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6OGP
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-063 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGT
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGL
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-02 | 公開日 | 2020-04-08 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGV
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in apo state | 分子名称: | Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier To Be Published
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6OGQ
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGS
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OYD
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-004 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-05-14 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGR
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-142 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier To Be Published
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6IKA
| HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2018-10-15 | 公開日 | 2019-01-30 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.598 Å) | 主引用文献 | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors. Biochem. Biophys. Res. Commun., 509, 2019
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6IK9
| HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2018-10-15 | 公開日 | 2019-01-30 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.435 Å) | 主引用文献 | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors. Biochem. Biophys. Res. Commun., 509, 2019
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6KDM
| HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:entecavir 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDN
| HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dGTP ternary complex | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.303 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDJ
| HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:lamivudine 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDK
| HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dCTP ternary complex | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDO
| HIV-1 reverse transcriptase with Q151M/Y115F/F116Y/M184V/F160M:DNA:lamivudine 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.573 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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