6T8Q
 
 | | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | | 分子名称: | (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ... | | 著者 | Blaesse, M, Venalainen, J. | | 登録日 | 2019-10-24 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6TNS
 | | PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide | | 分子名称: | 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | 登録日 | 2019-12-10 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6TOL
 | | Crystal structure of human BCL6 BTB domain in complex with compound 25a | | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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5EFK
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5URQ
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p176 | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine, ... | | 著者 | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2017-02-12 | | 公開日 | 2017-03-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p176
To Be Published
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5EJG
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3L5D
 | | Structure of BACE Bound to SCH723873 | | 分子名称: | 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | 著者 | Strickland, C, Zhu, Z. | | 登録日 | 2009-12-21 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3DZ7
 | | Human AdoMetDC with 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine | | 分子名称: | 1,4-DIAMINOBUTANE, 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide, S-adenosylmethionine decarboxylase alpha chain, ... | | 著者 | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | | 登録日 | 2008-07-29 | | 公開日 | 2009-03-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
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6MX3
 | | Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 | | 分子名称: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid, CALCIUM ION, Stimulator of interferon genes protein | | 著者 | Lesburg, C.A, Siu, T, Ho, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.362 Å) | | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
ACS Med Chem Lett, 10, 2019
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5KKE
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6E9W
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6TD5
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | | 分子名称: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | 著者 | Srinivas, H. | | 登録日 | 2019-11-07 | | 公開日 | 2020-08-26 | | 最終更新日 | 2025-10-01 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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5C0F
 | | HLA-A02 carrying RQWGPDPAAV | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, ... | | 著者 | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | 登録日 | 2015-06-12 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.463 Å) | | 主引用文献 | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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6TJW
 | | Crystal structure of the haemagglutinin mutant (Gln226Leu, Del228) from an H10N7 seal influenza virus isolated in Germany | | 分子名称: | 1,2-ETHANEDIOL, 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, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J. | | 登録日 | 2019-11-27 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
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6T7K
 | | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with NCP-26 and L-Proline | | 分子名称: | 1,2-ETHANEDIOL, PROLINE, Proline--tRNA ligase, ... | | 著者 | Johansson, C, Wang, J, Tye, M, Payne, N.C, Mazitschek, R, Thompson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | 登録日 | 2019-10-22 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with NCP-26 and L-Proline
To Be Published
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6TKA
 | | Crystal structure of human O-GlcNAc transferase bound to substrate 7 and a peptide from HCF-1 pro-repeat 2 (11-26) | | 分子名称: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide, HCF-1 pro-repeat 2 (11-26), UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, ... | | 著者 | Meek, R.W, Davies, G.J. | | 登録日 | 2019-11-28 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | A Direct Fluorescent Activity Assay for Glycosyltransferases Enables Convenient High-Throughput Screening: Application to O-GlcNAc Transferase.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6C1P
 | | HypoPP mutant | | 分子名称: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHAPSO, Ion transport protein, ... | | 著者 | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | 登録日 | 2018-01-05 | | 公開日 | 2018-05-16 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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7Z67
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5C0B
 | | 1E6 TCR in complex with HLA-A02 carrying RQFGPDFPTI | | 分子名称: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | | 著者 | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | 登録日 | 2015-06-12 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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7FXF
 | | Crystal Structure of human FABP4 in complex with 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid | | 分子名称: | 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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6TOJ
 | | Crystal structure of human BCL6 BTB domain in complex with compound 17a | | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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7FYS
 | | Crystal Structure of human FABP4 in complex with 7-(4-methoxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione, i.e. SMILES [C@@]12(C=C(c3ccc(cc3)OC)SCC2)SC(=O)NC1=O with IC50=4.5 microM | | 分子名称: | (5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Widmer, U, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7Z66
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5BT9
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7Z4V
 | | Structure of Serine-Threonine kinase STK25 in complex with compound | | 分子名称: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide | | 著者 | Nawrotek, A, Vuillard, L, Miallau, L. | | 登録日 | 2022-03-04 | | 公開日 | 2022-04-06 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.644 Å) | | 主引用文献 | Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75, 2022
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