8CKF
 
 | | Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | | 分子名称: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | | 著者 | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | | 登録日 | 2023-02-15 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
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7MNB
 | | PTP1B F225Y-R199N-L195R in complex with TCS401 | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, CHLORIDE ION, GLYCEROL, ... | | 著者 | Torgeson, K.R, Page, R, Peti, W. | | 登録日 | 2021-04-30 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Conserved conformational dynamics determine enzyme activity.
Sci Adv, 8, 2022
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9CTR
 | | Best1 + GABA intermediate state 1 | | 分子名称: | Bestrophin-1, CALCIUM ION, GAMMA-AMINO-BUTANOIC ACID | | 著者 | Owji, A.P, Kittredge, A, Zhang, Y, Yang, T. | | 登録日 | 2024-07-25 | | 公開日 | 2024-09-25 | | 実験手法 | ELECTRON MICROSCOPY (2.42 Å) | | 主引用文献 | GAD65 tunes the functions of Best1 as a GABA receptor and a neurotransmitter conducting channel.
Nat Commun, 15, 2024
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5HK4
 | | Structure function studies of R. palustris RubisCO (A47V-M331A mutant) | | 分子名称: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, Ribulose bisphosphate carboxylase | | 著者 | Arbing, M.A, Shin, A, Cascio, D, Satagopan, S, North, J.A, Tabita, F.R. | | 登録日 | 2016-01-13 | | 公開日 | 2017-01-18 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure function studies of R. palustris RubisCO.
To Be Published
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9KMF
 | | The Crystal Structure of dsPETase01 from Biortus | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha/beta hydrolase, ... | | 著者 | Wan, T, Wang, F, Lv, Z, Lin, D, Pan, W, Shang, H, Sun, J. | | 登録日 | 2024-11-16 | | 公開日 | 2025-11-19 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The Crystal Structure of dsPETase01 from Biortus
To Be Published
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7MKZ
 | | PTP1B F225Y mutant, open state | | 分子名称: | CHLORIDE ION, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Torgeson, K.R, Page, R, Peti, W. | | 登録日 | 2021-04-27 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Conserved conformational dynamics determine enzyme activity.
Sci Adv, 8, 2022
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8DW5
 | | Complex of Human Transthyretin with 3',5'-Dichlorophenylanthranilic Acid | | 分子名称: | 2-[(3,5-dichlorophenyl)amino]benzoic acid, Transthyretin | | 著者 | Truong, J.Q, Holdsworth, B, Holien, J.K. | | 登録日 | 2022-07-31 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Structural Analysis of the Complex of Human Transthyretin with 3',5'-Dichlorophenylanthranilic Acid at 1.5 angstrom Resolution.
Molecules, 27, 2022
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6HOT
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7MR7
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4 | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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6YQN
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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6HRL
 | | Crystal structure of the Kelch domain of human KLHL17 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Kelch-like protein 17, ... | | 著者 | Chen, Z, Williams, E, Sorrell, F.J, Newman, J.A, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, F, Edwards, C.H, Bountra, C, Bullock, A.N. | | 登録日 | 2018-09-27 | | 公開日 | 2018-10-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal structure of the Kelch domain of human KLHL17
To Be Published
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7MWN
 | | An engineered PYL2-based WIN 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1 variant | | 分子名称: | ACETATE ION, Abscisic acid receptor PYL2, CHLORIDE ION, ... | | 著者 | Peterson, F.C, Beltran, J, Bedewitz, M, Steiner, P.J, Cutler, S.R, Whitehead, T.A. | | 登録日 | 2021-05-17 | | 公開日 | 2022-06-01 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.902 Å) | | 主引用文献 | Rapid biosensor development using plant hormone receptors as reprogrammable scaffolds.
Nat.Biotechnol., 40, 2022
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8DU8
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone | | 分子名称: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | 著者 | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | 登録日 | 2022-07-27 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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6U2H
 | | BRAF dimer bound to 14-3-3 | | 分子名称: | 14-3-3 protein zeta/delta, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Serine/threonine-protein kinase B-raf | | 著者 | Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J. | | 登録日 | 2019-08-19 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
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8DU9
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone | | 分子名称: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | 著者 | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | 登録日 | 2022-07-27 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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8DUS
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | 分子名称: | Estrogen receptor, [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | 著者 | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | 登録日 | 2022-07-27 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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6HDI
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8DUI
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(dimethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | 分子名称: | Estrogen receptor, [(1'R)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | 著者 | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | 登録日 | 2022-07-27 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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8OZ1
 | | CjCel5D endo-xyloglucanase bounc to CB665 covalent inhibitor | | 分子名称: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, BORIC ACID, Cellulase, ... | | 著者 | McGregor, N.G.S, de Boer, C, Overkleeft, H.S, Davies, G.J. | | 登録日 | 2023-05-06 | | 公開日 | 2024-02-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | A Multiplexing Activity-Based Protein-Profiling Platform for Dissection of a Native Bacterial Xyloglucan-Degrading System.
Acs Cent.Sci., 9, 2023
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5EIS
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | 分子名称: | 1,2-ETHANEDIOL, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | 著者 | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | 登録日 | 2015-10-30 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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6HZK
 | | Crystal structure of redox-inhibited phosphoribulokinase from Synechococcus sp. (strain PCC 6301) | | 分子名称: | Phosphoribulokinase | | 著者 | Wilson, R.H, Bracher, A, Hartl, F.U, Hayer-Hartl, M. | | 登録日 | 2018-10-23 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of phosphoribulokinase from Synechococcus sp. strain PCC 6301.
Acta Crystallogr.,Sect.F, 75, 2019
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5EIW
 | | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2 | | 分子名称: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, NS5 methyltransferase, S-ADENOSYLMETHIONINE | | 著者 | Barral, K, Bricogne, G, Sharff, A. | | 登録日 | 2015-10-30 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.611 Å) | | 主引用文献 | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
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4S0W
 | | Wild type T4 lysozyme structure | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | 著者 | Snell, E.H, Snell, M.E. | | 登録日 | 2015-01-07 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.117 Å) | | 主引用文献 | Wild type T4 lysozyme structure
To be Published
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7LXT
 | | Structure of Plasmodium falciparum 20S proteasome with bound bortezomib | | 分子名称: | 20S proteasome alpha-1 subunit, 20S proteasome alpha-2 subunit, 20S proteasome alpha-3 subunit, ... | | 著者 | Morton, C.J, Metcalfe, R.D, Liu, B, Xie, S.C, Hanssen, E, Leis, A.P, Tilley, L, Griffin, M.D.W. | | 登録日 | 2021-03-05 | | 公開日 | 2021-09-22 | | 最終更新日 | 2025-06-04 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5ELZ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | 著者 | Mottaghi, K, Hughes, S.J, Tempel, W, Hong, B, Park, H, Structural Genomics Consortium (SGC) | | 登録日 | 2015-11-05 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product.
Acs Infect Dis., 2, 2016
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