4GW4
 
 | | Crystal structure of 3BNC60 Fab with P61A mutation | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3BNC60 Fab Heavy-chain, 3BNC60 Fab Light-chain | | 著者 | Diskin, R, Fu, B.Z, Bjorkman, P.J. | | 登録日 | 2012-08-31 | | 公開日 | 2013-04-17 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Somatic Mutations of the Immunoglobulin Framework Are Generally Required for Broad and Potent HIV-1 Neutralization.
Cell(Cambridge,Mass.), 153, 2013
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2YLO
 | | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | | 分子名称: | 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE, ANDROGEN RECEPTOR, SULFATE ION, ... | | 著者 | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | | 登録日 | 2011-06-04 | | 公開日 | 2011-07-06 | | 最終更新日 | 2025-10-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
J.Med.Chem., 54, 2011
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3ZUK
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS ZINC METALLOPROTEASE ZMP1 IN COMPLEX WITH INHIBITOR | | 分子名称: | 2,2',2''-NITRILOTRIETHANOL, ACETATE ION, CALCIUM ION, ... | | 著者 | Ferraris, D.M, Sbardella, D, Petrera, A, Marini, S, Amstutz, B, Coletta, M, Sander, P, Rizzi, M. | | 登録日 | 2011-07-19 | | 公開日 | 2011-08-03 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal Structure of Mycobacterium Tuberculosis Zinc-Dependent Metalloprotease-1 (Zmp1), a Metalloprotease Involved in Pathogenicity.
J.Biol.Chem., 286, 2011
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6A3B
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7HCR
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000611 | | 分子名称: | (3R)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide, (3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, ... | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2024-08-15 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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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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4RHI
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7HEM
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003684 | | 分子名称: | (2R)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ... | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2024-08-15 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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1X1P
 | | Crystal structure of Tk-RNase HII(1-197)-A(28-42) | | 分子名称: | Ribonuclease HII | | 著者 | Takano, K, Endo, S, Mukaiyama, A, Chon, H, Matsumura, H, Koga, Y, Kanaya, S. | | 登録日 | 2005-04-11 | | 公開日 | 2006-01-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of amyloid beta fragments in aqueous environments
Febs J., 273, 2006
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6A60
 | | Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA and SRC1 | | 分子名称: | (9cis)-retinoic acid, 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, ... | | 著者 | Wang, N, Liu, J. | | 登録日 | 2018-06-25 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
J. Biol. Chem., 293, 2018
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4NZW
 | | Crystal Structure of STK25-MO25 Complex | | 分子名称: | 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, Calcium-binding protein 39, Serine/threonine-protein kinase 25 | | 著者 | Feng, M, Hao, Q, Zhou, Z.C. | | 登録日 | 2013-12-13 | | 公開日 | 2014-12-03 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.583 Å) | | 主引用文献 | Structural insights into regulatory mechanisms of MO25-mediated kinase activation.
J.Struct.Biol., 186, 2014
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7HFS
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005998 | | 分子名称: | CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2024-08-15 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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4PC3
 | | Elongation factor Tu:Ts complex with partially bound GDP | | 分子名称: | Elongation factor Ts, Elongation factor Tu 1, GLYCEROL, ... | | 著者 | Thirup, S.S. | | 登録日 | 2014-04-14 | | 公開日 | 2015-05-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8313 Å) | | 主引用文献 | Structural outline of the detailed mechanism for elongation factor Ts-mediated guanine nucleotide exchange on elongation factor Tu.
J.Struct.Biol., 191, 2015
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7HFO
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3G0A
 | | Mth0212 with two bound manganese ions | | 分子名称: | Exodeoxyribonuclease, GLYCEROL, MANGANESE (II) ION, ... | | 著者 | Lakomek, K, Dickmanns, A, Ficner, R. | | 登録日 | 2009-01-27 | | 公開日 | 2010-03-09 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal Structure Analysis of DNA Uridine Endonuclease Mth212 Bound to DNA
J.Mol.Biol., 399, 2010
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6TSP
 | | Marasmius oreades agglutinin (MOA) inhibited by zinc | | 分子名称: | 1,2-ETHANEDIOL, Agglutinin, CALCIUM ION, ... | | 著者 | Cordara, G, Manna, D, Krengel, U. | | 登録日 | 2019-12-21 | | 公開日 | 2020-08-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structure of MOA in complex with a peptide fragment: a protease caught in flagranti
Curr Res Struct Biol, 2, 2020
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5ODY
 | | Galectin-3C in complex with dithiogalactoside derivative | | 分子名称: | 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | 登録日 | 2017-07-07 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.149 Å) | | 主引用文献 | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
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8DGY
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | | 分子名称: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-06-24 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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5GMH
 | | Crystal structure of monkey TLR7 in complex with R848 | | 分子名称: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 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 | Zhang, Z, Ohto, U, Shimizu, T. | | 登録日 | 2016-07-14 | | 公開日 | 2016-11-02 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Analysis Reveals that Toll-like Receptor 7 Is a Dual Receptor for Guanosine and Single-Stranded RNA
Immunity, 45, 2016
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5U6B
 | | Structure of the Axl kinase domain in complex with a macrocyclic inhibitor | | 分子名称: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO | | 著者 | Gajiwala, K.S, Grodsky, N. | | 登録日 | 2016-12-07 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017
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4NIM
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3GBK
 | | Crystal Structure of Human PPAR-gamma Ligand Binding Domain Complexed with a Potent and Selective Agonist | | 分子名称: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma | | 著者 | Peng, Y.-H, Lin, C.-H, Hsieh, H.-P, Wu, S.-Y. | | 登録日 | 2009-02-19 | | 公開日 | 2009-12-29 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Design and structural analysis of novel pharmacophores for potent and selective peroxisome proliferator-activated receptor gamma agonists
J.Med.Chem., 52, 2009
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6I3U
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6I55
 | | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide | | 分子名称: | Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide, ... | | 著者 | Goyal, P, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S. | | 登録日 | 2018-11-12 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.
Eur J Med Chem, 163, 2018
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5OOG
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