6G4Z
 
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | | 分子名称: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | | 著者 | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | | 登録日 | 2018-03-28 | | 公開日 | 2018-07-04 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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5JP9
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7THS
 | | Macrocyclic plasmin inhibitor | | 分子名称: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | | 著者 | Guojie, W. | | 登録日 | 2022-01-12 | | 公開日 | 2023-01-18 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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7UAH
 | | Macrocyclic plasmin inhibitor | | 分子名称: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | | 著者 | Guojie, W. | | 登録日 | 2022-03-12 | | 公開日 | 2023-03-15 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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7BZ5
 | | Structure of COVID-19 virus spike receptor-binding domain complexed with a neutralizing antibody | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of B38, Light chain of B38, ... | | 著者 | Wu, Y, Qi, J, Gao, F. | | 登録日 | 2020-04-26 | | 公開日 | 2020-05-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | A noncompeting pair of human neutralizing antibodies block COVID-19 virus binding to its receptor ACE2.
Science, 368, 2020
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6M4J
 | | SspA in complex with cysteine | | 分子名称: | CYSTEINE, PYRIDOXAL-5'-PHOSPHATE, SspA complex protein | | 著者 | Liu, L, Gao, H. | | 登録日 | 2020-03-07 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural Analysis of an l-Cysteine Desulfurase from an Ssp DNA Phosphorothioation System.
Mbio, 11, 2020
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6IH0
 | | Aquifex aeolicus LpxC complex with ACHN-975 | | 分子名称: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION, ... | | 著者 | Li, D.Y, Fan, S, Jin, Y.Y, Zhang, C, Lv, G.X, Wu, G.T, Yang, Z.Y. | | 登録日 | 2018-09-27 | | 公開日 | 2019-01-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | The Complex Structure of Protein AaLpxC from Aquifex aeolicus with ACHN-975 Molecule Suggests an Inhibitory Mechanism at Atomic-Level against Gram-Negative Bacteria
Molecules, 26, 2021
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6J7B
 | | Crystal structure of VASH1-SVBP in complex with epoY | | 分子名称: | N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine, Small vasohibin-binding protein, Tubulinyl-Tyr carboxypeptidase 1 | | 著者 | Wang, N, Bao, H, Huang, H, Wu, B. | | 登録日 | 2019-01-17 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.618 Å) | | 主引用文献 | Molecular basis of vasohibins-mediated detyrosination and its impact on spindle function and mitosis.
Cell Res., 29, 2019
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5IZ6
 | | Protein-protein interaction | | 分子名称: | Adenomatous polyposis coli protein, DI(HYDROXYETHYL)ETHER, PHQ-ALA-GLY-GLU-ALA-LEU-TYR-GLU-NH2, ... | | 著者 | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | | 登録日 | 2016-03-25 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration.
Nat. Chem. Biol., 13, 2017
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5KDT
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE0723 | | 分子名称: | (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ... | | 著者 | Wallweber, H.J.A, Lupardus, P.J. | | 登録日 | 2016-06-08 | | 公開日 | 2016-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J. Med. Chem., 59, 2016
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1N2D
 | | Ternary complex of MLC1P bound to IQ2 and IQ3 of Myo2p, a class V myosin | | 分子名称: | IQ2 AND IQ3 MOTIFS FROM MYO2P, A CLASS V MYOSIN, Myosin Light Chain | | 著者 | Terrak, M, Wu, G, Stafford, W.F, Lu, R.C, Dominguez, R. | | 登録日 | 2002-10-22 | | 公開日 | 2003-11-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of the light chain-binding domain of myosin V.
Proc.Natl.Acad.Sci.USA, 102, 2005
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7C4A
 | | nicA2 with cofactor FAD | | 分子名称: | Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | 著者 | Xu, P, Zang, K. | | 登録日 | 2020-05-15 | | 公開日 | 2020-06-03 | | 最終更新日 | 2020-12-16 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
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7C49
 | | nicA2 with cofactor FAD and substrate nicotine | | 分子名称: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | 著者 | Xu, P, Zhang, K. | | 登録日 | 2020-05-15 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Mbio, 11, 2020
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5WXC
 | | Crystal Structure of HLA-A*2402 in complex with avian influenza A(H7N9) virus-derived peptide H7-25 (data set 2) | | 分子名称: | Beta-2-microglobulin, H7-25-F, HLA class I histocompatibility antigen, ... | | 著者 | Zhao, M, Liu, K, Chai, Y, Qi, J, Liu, J, Gao, G.F. | | 登録日 | 2017-01-07 | | 公開日 | 2018-01-17 | | 最終更新日 | 2019-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.295 Å) | | 主引用文献 | Heterosubtypic Protections against Human-Infecting Avian Influenza Viruses Correlate to Biased Cross-T-Cell Responses.
Mbio, 9, 2018
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5WXD
 | | Crystal Structure of HLA-A*2402 in complex with avian influenza A(H7N9) virus-derived peptide H7-25 (data set 1) | | 分子名称: | Beta-2-microglobulin, H7-25, HLA class I histocompatibility antigen, ... | | 著者 | Zhao, M, Liu, K, Chai, Y, Qi, J, Liu, J, Gao, G.F. | | 登録日 | 2017-01-07 | | 公開日 | 2018-01-17 | | 最終更新日 | 2019-07-31 | | 実験手法 | X-RAY DIFFRACTION (3.295 Å) | | 主引用文献 | Heterosubtypic Protections against Human-Infecting Avian Influenza Viruses Correlate to Biased Cross-T-Cell Responses.
Mbio, 9, 2018
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8I71
 | | Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM) | | 分子名称: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ... | | 著者 | Zhou, Z, Xu, Z.H. | | 登録日 | 2023-01-30 | | 公開日 | 2023-03-22 | | 最終更新日 | 2023-04-05 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection.
J.Med.Chem., 66, 2023
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1M45
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1M46
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6G4Y
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a | | 分子名称: | 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | 著者 | Hole, A.J, Hymowitz, S.G, McEwan, P.A. | | 登録日 | 2018-03-28 | | 公開日 | 2018-07-04 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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7QHE
 | | Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | | 分子名称: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | | 登録日 | 2021-12-12 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Bioorg.Chem., 134, 2023
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7QHD
 | | Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | | 分子名称: | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | | 登録日 | 2021-12-12 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Bioorg.Chem., 134, 2023
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4HVS
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4HW7
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7SLR
 | | HIV Reverse Transcriptase with compound Pyr01 | | 分子名称: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | 著者 | Klein, D.J, Zebisch, M, Gu, M. | | 登録日 | 2021-10-24 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-03-29 | | 実験手法 | X-RAY DIFFRACTION (2.179 Å) | | 主引用文献 | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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7SLS
 | | HIV Reverse Transcriptase with compound Pyr02 | | 分子名称: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | 著者 | Klein, D.J, Zebisch, M, Gu, M. | | 登録日 | 2021-10-24 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-03-29 | | 実験手法 | X-RAY DIFFRACTION (2.078 Å) | | 主引用文献 | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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