7RWY
 
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7SME
 | | p107 pocket domain complexed with HDAC1 peptide | | 分子名称: | Histone deacetylase 1, Retinoblastoma-like protein 1, SULFATE ION | | 著者 | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | 登録日 | 2021-10-25 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7RV8
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-10268 | | 分子名称: | DIMETHYL SULFOXIDE, Isoform 2 of B-cell lymphoma 6 protein, N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-08-18 | | 公開日 | 2022-08-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Structure of the BCL6 BTB domain
To Be Published
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7S68
 | | Structure of human PARP1 domains (Zn1, Zn3, WGR and HD) bound to a DNA double strand break. | | 分子名称: | DNA (5'-D(*GP*CP*CP*TP*GP*CP*AP*GP*GP*C)-3'), Fusion of PARP1 zinc fingers 1 and 3 (Zn1, Zn3), ... | | 著者 | Rouleau-Turcotte, E, Pascal, J.M. | | 登録日 | 2021-09-13 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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7SMF
 | | p107 pocket domain complexed with mutated HDAC1-3X peptide | | 分子名称: | Histone deacetylase 1, Retinoblastoma-like protein 1, SULFATE ION | | 著者 | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | 登録日 | 2021-10-25 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7RUH
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844 | | 分子名称: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2021-08-17 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
To Be Published
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7RV9
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-10269 | | 分子名称: | DIMETHYL SULFOXIDE, Isoform 2 of B-cell lymphoma 6 protein, N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-08-18 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of the BCL6 BTB domain
To Be Published
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7YP8
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Leucyl-sulfamoyl 3-deazaadenosine | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2022-08-02 | | 公開日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The essential role of a structured water in base recognition of Class II aminoacyl-tRNA synthetases
To be published
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7S10
 | | Crystal Structure of ascorbate peroxidase triple mutant: S160M, L203M, Q204M | | 分子名称: | L-ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Poulos, T.L, Kim, J, Murarka, V. | | 登録日 | 2021-08-31 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.40000689 Å) | | 主引用文献 | Computational analysis of the tryptophan cation radical energetics in peroxidase Compound I.
J.Biol.Inorg.Chem., 27, 2022
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7SKT
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7RUI
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 | | 分子名称: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2021-08-17 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
To Be Published
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7RV7
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7RV6
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7RWP
 | | Crystal Structure of BPTF bromodomain in complex with 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one | | 分子名称: | 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-20 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7ZN6
 | | Crystal structure of laccase-like multicopper oxidase (LMCO) from Thermothelomyces thermophilus | | 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 | Kosinas, C, Dimarogona, M, Zerva, A, Topakas, E. | | 登録日 | 2022-04-20 | | 公開日 | 2023-06-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role.
Acta Crystallogr D Struct Biol, 79, 2023
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7RWQ
 | | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one | | 分子名称: | 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-20 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7SMC
 | | p107 pocket domain complexed with ARID4A peptide | | 分子名称: | AT-rich interactive domain-containing protein 4A, Retinoblastoma-like protein 1, SULFATE ION | | 著者 | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | 登録日 | 2021-10-25 | | 公開日 | 2022-06-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7RUP
 | | Structure of the human GIGYF2-TNRC6A complex | | 分子名称: | GRB10-interacting GYF protein 2, SULFATE ION, Trinucleotide repeat-containing gene 6A protein | | 著者 | Sobti, M, Mead, B.J, Igreja, C, Stewart, A.G, Christie, M. | | 登録日 | 2021-08-18 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Molecular basis for GIGYF-TNRC6 complex assembly.
Rna, 29, 2023
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7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-08-23 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7RWO
 | | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one | | 分子名称: | 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-20 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7ZHB
 | | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-glucose (conformation 2) | | 分子名称: | 1,3-PROPANDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Roversi, P, Zitzmann, N, Bayo, Y, Le Cornu, J.D. | | 登録日 | 2022-04-06 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein quality control checkpoint
To Be Published
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7ZGH
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7S51
 | | Structure of C208A Sortase A from Streptococcus pyogenes bound to LPATA peptide | | 分子名称: | LEU-PRO-ALA-THR-ALA, Sortase | | 著者 | Johnson, D.A, Svendsen, J.E, Antos, J.M, Amacher, J.F. | | 登録日 | 2021-09-09 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structures of Streptococcus pyogenes class A sortase in complex with substrate and product mimics provide key details of target recognition.
J.Biol.Chem., 298, 2022
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7ZI0
 | | Structure of human Smoothened in complex with cholesterol and SAG | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide, CHOLESTEROL, ... | | 著者 | Byrne, E.F.X, Woolley, R.E, Ansell, B, Sansom, M.S.P, Newstead, S, Siebold, C. | | 登録日 | 2022-04-07 | | 公開日 | 2022-06-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Patched 1 regulates Smoothened by controlling sterol binding to its extracellular cysteine-rich domain.
Sci Adv, 8, 2022
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7S25
 | | ROCK1 IN COMPLEX WITH LIGAND G4998 | | 分子名称: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | | 著者 | Ganichkin, O, Harris, S.F, Steinbacher, S. | | 登録日 | 2021-09-03 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.337 Å) | | 主引用文献 | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
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