4U68
 
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5PGV
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE | | 分子名称: | 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Sheriff, S. | | 登録日 | 2017-02-06 | | 公開日 | 2017-11-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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5PGW
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE | | 分子名称: | 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Sheriff, S. | | 登録日 | 2017-02-06 | | 公開日 | 2017-11-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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9L22
 | | hDEK-nucleosome complex (conformation 2) | | 分子名称: | 601 DNA (189-MER), 601 DNA_R (189-MER), Histone H2A type 1-B/E, ... | | 著者 | Liu, Y, Wang, C, Huang, H. | | 登録日 | 2024-12-16 | | 公開日 | 2025-05-07 | | 最終更新日 | 2025-06-18 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | DEK-nucleosome structure shows DEK modulates H3K27me3 and stem cell fate.
Nat.Struct.Mol.Biol., 2025
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9L1X
 | | hDEK-nucleosome complex (conformation 1) | | 分子名称: | 601 DNA (189-MER), 601 DNA_R (189-MER), Histone H2A type 1-B/E, ... | | 著者 | Liu, Y, Wang, C, Huang, H. | | 登録日 | 2024-12-16 | | 公開日 | 2025-05-07 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (2.69 Å) | | 主引用文献 | DEK-nucleosome structure shows DEK modulates H3K27me3 and stem cell fate.
Nat.Struct.Mol.Biol., 2025
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5QII
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL | | 分子名称: | 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Sheriff, S. | | 登録日 | 2018-07-03 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
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4U3P
 | | Octameric RNA duplex co-crystallized with strontium(II)chloride | | 分子名称: | RNA (5'-R(*UP*CP*GP*UP*AP*CP*GP*A)-3'), STRONTIUM ION | | 著者 | Schaffer, M.F, Spingler, B, Schnabl, J, Peng, G, Olieric, V, Sigel, R.K.O. | | 登録日 | 2014-07-22 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.866 Å) | | 主引用文献 | The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
Int J Mol Sci, 17, 2016
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4U3R
 | | Octameric RNA duplex co-crystallized with cobalt(II)chloride | | 分子名称: | COBALT (II) ION, RNA (5'-R(*UP*CP*GP*UP*AP*CP*GP*A)-3') | | 著者 | Schaffer, M.F, Spingler, B, Schnabl, J, Peng, G, Olieric, V, Sigel, R.K.O. | | 登録日 | 2014-07-22 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | | 主引用文献 | The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
Int J Mol Sci, 17, 2016
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4U47
 | | Octameric RNA duplex soaked in terbium(III)chloride | | 分子名称: | RNA (5'-R(*UP*CP*GP*UP*AP*CP*GP*A)-3'), TERBIUM(III) ION | | 著者 | Schaffer, M.F, Spingler, B, Schnabl, J, Peng, G, Olieric, V, Sigel, R.K.O. | | 登録日 | 2014-07-23 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.952 Å) | | 主引用文献 | The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
Int J Mol Sci, 17, 2016
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9ISF
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6N05
 | | Structure of anti-crispr protein, AcrIIC2 | | 分子名称: | AcrIIC2 | | 著者 | Shah, M, Thavalingham, A, Maxwell, K.L, Moraes, T.F. | | 登録日 | 2018-11-06 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2.
Nat Commun, 10, 2019
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3S5J
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4U93
 | | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | | 分子名称: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha | | 著者 | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | | 登録日 | 2014-08-05 | | 公開日 | 2014-11-19 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
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4W7T
 | | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | | 分子名称: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one, Heat shock protein HSP 90-alpha | | 著者 | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | | 登録日 | 2014-08-22 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
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7RW2
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3CGL
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9MD0
 | | Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02 in complex with boronate inhibitor VNRX-6752 | | 分子名称: | (3R)-3-({(2R)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl}amino)-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid, Penicillin-binding protein 2 | | 著者 | Stratton, C.M, Bala, S, Davies, C. | | 登録日 | 2024-12-05 | | 公開日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (2.613 Å) | | 主引用文献 | A new class of penicillin-binding protein inhibitors to address drug-resistant Neisseria gonorrhoeae.
Biorxiv, 2024
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9MCZ
 | | Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02 in complex with boronate inhibitor VNRX-6884 | | 分子名称: | (3R)-3-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid, Penicillin-binding protein 2 | | 著者 | Stratton, C.M, Bala, S, Davies, C. | | 登録日 | 2024-12-05 | | 公開日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | A new class of penicillin-binding protein inhibitors to address drug-resistant Neisseria gonorrhoeae.
Biorxiv, 2024
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6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | 著者 | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | 著者 | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | 著者 | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-29 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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5XWP
 | | Crystal structure of LbuCas13a-crRNA-target RNA ternary complex | | 分子名称: | RNA (30-MER), RNA (59-MER), Uncharacterized protein | | 著者 | Liu, L, Li, X, Li, Z, Wang, Y. | | 登録日 | 2017-06-30 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (3.086 Å) | | 主引用文献 | The Molecular Architecture for RNA-Guided RNA Cleavage by Cas13a.
Cell, 170, 2017
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4U3L
 | | octameric RNA duplex co-crystallized in calcium(II)chloride | | 分子名称: | CALCIUM ION, RNA (5'-R(*UP*CP*GP*UP*AP*CP*GP*A)-3') | | 著者 | Schaffer, M.F, Spingler, B, Schnabl, J, Peng, G, Olieric, V, Sigel, R.K.O. | | 登録日 | 2014-07-22 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.482 Å) | | 主引用文献 | The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
Int J Mol Sci, 17, 2016
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4U3O
 | | Octameric RNA duplex soaked in manganese(II)chloride | | 分子名称: | MANGANESE (II) ION, RNA (5'-R(*UP*CP*GP*UP*AP*CP*GP*A)-3') | | 著者 | Schaffer, M.F, Spingler, B, Schnabl, J, Peng, G, Olieric, V, Sigel, R.K.O. | | 登録日 | 2014-07-22 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
Int J Mol Sci, 17, 2016
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6ZOV
 | | ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6 | | 分子名称: | 1,2-ETHANEDIOL, 4-carbamimidamidobenzoic acid, Enteropeptidase, ... | | 著者 | Cummings, M.D. | | 登録日 | 2020-07-07 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Targeting Enteropeptidase with Reversible Covalent Inhibitors To Achieve Metabolic Benefits.
J.Pharmacol.Exp.Ther., 375, 2020
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