6A8L
 
 | | Crystal structure of nicotinamidase/ pyrazinamidase PncA from Bacillus subtilis | | 分子名称: | Isochorismatase, ZINC ION | | 著者 | Shang, F, Chen, J, Wang, L, Xu, Y. | | 登録日 | 2018-07-09 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structure of the nicotinamidase/pyrazinamidase PncA from Bacillus subtilis.
Biochem. Biophys. Res. Commun., 503, 2018
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7WKY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 | | 分子名称: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-12 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WMQ
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157 | | 分子名称: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, FORMIC ACID, GLYCEROL, ... | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-16 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WN5
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142 | | 分子名称: | 1,2-ETHANEDIOL, Isoform 4 of Bromodomain-containing protein 2, POTASSIUM ION, ... | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-17 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WNA
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120 | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Isoform 4 of Bromodomain-containing protein 2, ... | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-17 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WMU
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146 | | 分子名称: | 1,2-ETHANEDIOL, Isoform 4 of Bromodomain-containing protein 2, ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-17 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WNI
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13158 | | 分子名称: | 1,2-ETHANEDIOL, 7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-18 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.12 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WJS
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 | | 分子名称: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-07 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WLN
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 | | 分子名称: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-13 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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2A7N
 | | Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN MONONUCLEOTIDE, L(+)-mandelate dehydrogenase | | 著者 | Sukumar, N, Xu, Y, Mitra, B, Mathews, F.S. | | 登録日 | 2005-07-05 | | 公開日 | 2006-07-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structures of the G81A mutant form of the active chimera of (S)-mandelate dehydrogenase and its complex with two of its substrates
Acta Crystallogr.,Sect.D, 65, 2009
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2A85
 | | Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 2-hydroxyoctanoate | | 分子名称: | (2S)-2-HYDROXYOCTANOIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN MONONUCLEOTIDE, ... | | 著者 | Sukumar, N, Xu, Y, Mitra, B, Mathews, F.S. | | 登録日 | 2005-07-07 | | 公開日 | 2006-07-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structures of the G81A mutant form of the active chimera of (S)-mandelate dehydrogenase and its complex with two of its substrates.
Acta Crystallogr.,Sect.D, 65, 2009
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7WPD
 | | SARS-CoV-2 Omicron Variant S Trimer complexed with one JMB2002 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-Fab nanobody, ... | | 著者 | Yin, W, Xu, Y, Xu, P, Cao, X, Wu, C, Gu, C, He, X, Wang, X, Huang, S, Yuan, Q, Wu, K, Hu, W, Huang, Z, Liu, J, Wang, Z, Jia, F, Xia, K, Liu, P, Wang, X, Song, B, Zheng, J, Jiang, H, Cheng, X, Jiang, Y, Deng, S.J, Xu, H.E. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-16 | | 実験手法 | ELECTRON MICROSCOPY (3.18 Å) | | 主引用文献 | Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody.
Science, 375, 2022
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7WPF
 | | SARS-CoV-2 Omicron Variant S Trimer complexed with three JMB2002 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-Fab nanobody, ... | | 著者 | Yin, W, Xu, Y, Xu, P, Cao, X, Wu, C, Gu, C, He, X, Wang, X, Huang, S, Yuan, Q, Wu, K, Hu, W, Huang, Z, Liu, J, Wang, Z, Jia, F, Xia, K, Liu, P, Wang, X, Song, B, Zheng, J, Jiang, H, Cheng, X, Jiang, Y, Deng, S.J, Xu, H.E. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-16 | | 実験手法 | ELECTRON MICROSCOPY (2.92 Å) | | 主引用文献 | Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody.
Science, 375, 2022
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7WRV
 | | The interface of JMB2002 Fab binds to SARS-CoV-2 Omicron Variant S | | 分子名称: | JMB2002 Fab heavy chain, JMB2002 Fab light chain, Spike glycoprotein | | 著者 | Yin, W, Xu, Y, Xu, P, Cao, X, Wu, C, Gu, C, He, X, Wang, X, Huang, S, Yuan, Q, Wu, K, Hu, W, Huang, Z, Liu, J, Wang, Z, Jia, F, Xia, K, Liu, P, Wang, X, Song, B, Zheng, J, Jiang, H, Cheng, X, Jiang, Y, Deng, S.J, Xu, H.E. | | 登録日 | 2022-01-27 | | 公開日 | 2022-03-23 | | 実験手法 | ELECTRON MICROSCOPY (2.47 Å) | | 主引用文献 | Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody.
Science, 375, 2022
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7WPE
 | | SARS-CoV-2 Omicron Variant S Trimer complexed with two JMB2002 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-Fab nanobody, ... | | 著者 | Yin, W, Xu, Y, Xu, P, Cao, X, Wu, C, Gu, C, He, X, Wang, X, Huang, S, Yuan, Q, Wu, K, Hu, W, Huang, Z, Liu, J, Wang, Z, Jia, F, Xia, K, Liu, P, Wang, X, Song, B, Zheng, J, Jiang, H, Cheng, X, Jiang, Y, Deng, S.J, Xu, H.E. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-23 | | 実験手法 | ELECTRON MICROSCOPY (2.69 Å) | | 主引用文献 | Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody.
Science, 375, 2022
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2A7P
 | | Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 3-indolelactate | | 分子名称: | (S)-Mandelate Dehydrogenase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(INDOL-3-YL) LACTATE, ... | | 著者 | Sukumar, N, Xu, Y, Mitra, B, Mathews, F.S. | | 登録日 | 2005-07-05 | | 公開日 | 2006-07-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structures of the G81A mutant form of the active chimera of (S)-mandelate dehydrogenase and its complex with two of its substrates.
Acta Crystallogr.,Sect.D, 65, 2009
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7YL2
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004 | | 分子名称: | Bromodomain-containing protein 4, GLYCEROL, N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide, ... | | 著者 | Huang, Y, Wei, A, Dong, R, Xu, H, Zhang, C, Chen, Z, Li, J, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-07-25 | | 公開日 | 2023-07-26 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004
To Be Published
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8IHO
 | | Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors | | 分子名称: | Papain-like protease nsp3, ZINC ION, covalent inhibitor | | 著者 | Wang, Q, Hu, H, Li, M, Xu, Y. | | 登録日 | 2023-02-23 | | 公開日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure-Based Design of Potent Peptidomimetic Inhibitors Covalently Targeting SARS-CoV-2 Papain-like Protease.
Int J Mol Sci, 24, 2023
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7XH6
 | | Crystal structure of CBP bromodomain liganded with CCS1477 | | 分子名称: | (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | 著者 | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-04-07 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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7XHE
 | | Crystal structure of CBP bromodomain liganded with CCS151 | | 分子名称: | (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | | 著者 | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-04-08 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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7XI0
 | | Crystal structure of CBP bromodomain liganded with CCS150 | | 分子名称: | (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, GLYCEROL | | 著者 | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-04-11 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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7CUN
 | | The structure of human Integrator-PP2A complex | | 分子名称: | Integrator complex subunit 1, Integrator complex subunit 11, Integrator complex subunit 2, ... | | 著者 | Zheng, H, Qi, Y, Liu, W, Li, J, Wang, J, Xu, Y. | | 登録日 | 2020-08-23 | | 公開日 | 2020-11-25 | | 最終更新日 | 2020-12-09 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Identification of Integrator-PP2A complex (INTAC), an RNA polymerase II phosphatase.
Science, 370, 2020
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6IMB
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | 著者 | Zhang, X, Su, H, Xu, Y. | | 登録日 | 2018-10-22 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.549 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMI
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | 著者 | Zhang, X, Su, H, Xu, Y. | | 登録日 | 2018-10-23 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMD
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | 著者 | Zhang, X, Su, H, Xu, Y. | | 登録日 | 2018-10-22 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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