6HDQ
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2018-08-18 | Release date: | 2018-09-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors. J. Med. Chem., 61, 2018
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5WRQ
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-03 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WY1
| Crystal structure of mouse DNA methyltransferase 1 (T1505A mutant) | Descriptor: | DNA (cytosine-5)-methyltransferase 1, ZINC ION | Authors: | Kanada, K, Takeshita, K, Suetake, I, Tajima, S, Nakagawa, A. | Deposit date: | 2017-01-10 | Release date: | 2017-05-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Conserved threonine 1505 in the catalytic domain stabilizes mouse DNA methyltransferase 1 J. Biochem., 162, 2017
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7LTT
| SAMHD1(113-626) H206R D207N R366C | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION | Authors: | Temple, J.T, Bowen, N.E. | Deposit date: | 2021-02-20 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and functional characterization explains loss of dNTPase activity of the cancer-specific R366C/H mutant SAMHD1 proteins. J.Biol.Chem., 297, 2021
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7LU5
| SAMHD1(113-626) H206R D207N R366H | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | Authors: | Temple, J.T, Bowen, N.E. | Deposit date: | 2021-02-20 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.57 Å) | Cite: | Structural and functional characterization explains loss of dNTPase activity of the cancer-specific R366C/H mutant SAMHD1 proteins. J.Biol.Chem., 297, 2021
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6TVO
| Human CRM1-RanGTP in complex with Leptomycin B | Descriptor: | Exportin-1, GTP-binding nuclear protein Ran, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Shaikhqasem, A, Ficner, R. | Deposit date: | 2020-01-10 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Characterization of Inhibition Reveals Distinctive Properties for Human andSaccharomyces cerevisiaeCRM1. J.Med.Chem., 63, 2020
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6U17
| Human thymine DNA glycosylase bound to DNA with 2'-F-5-carboxyl-dC substrate analog | Descriptor: | ACETATE ION, DNA (28-MER), DNA (30-MER), ... | Authors: | Pidugu, L.S, Pozharski, E, Drohat, A.C. | Deposit date: | 2019-08-15 | Release date: | 2019-11-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Excision of 5-Carboxylcytosine by Thymine DNA Glycosylase. J.Am.Chem.Soc., 141, 2019
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5WRN
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5WS1
| Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | Descriptor: | 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor To Be Published
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5WTC
| Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-11 | Release date: | 2017-01-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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7LA9
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6U80
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7L9M
| Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-04 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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7LNH
| S-adenosylmethionine synthetase co-crystallized with UppNHp | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid, 1,2-ETHANEDIOL, S-adenosylmethionine synthase isoform type-2 | Authors: | Tan, L.L, Jackson, C.J. | Deposit date: | 2021-02-07 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases. Jacs Au, 1, 2021
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6U5C
| RT XFEL structure of CypA solved using MESH injection system | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | Authors: | Wolff, A.M, Thompson, M.C. | Deposit date: | 2019-08-27 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals Iucrj, 7, 2020
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6UC4
| Barbed end side of a cofilactin cluster | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Huehn, A.R, Bibeau, J.P, Schramm, A.C, Cao, W, De La Cruz, E.M, Sindelar, C.V. | Deposit date: | 2019-09-13 | Release date: | 2020-01-01 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (9.2 Å) | Cite: | Structures of cofilin-induced structural changes reveal local and asymmetric perturbations of actin filaments. Proc.Natl.Acad.Sci.USA, 117, 2020
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6U6K
| BRD4-BD1 in complex with the cyclic peptide 3.1_3 | Descriptor: | Bromodomain-containing protein 4, cyclic peptide 3.1_3 | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P. | Deposit date: | 2019-08-30 | Release date: | 2020-08-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes. Proc.Natl.Acad.Sci.USA, 117, 2020
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6IGX
| Crystal structure of human CAP-G in complex with CAP-H | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Condensin complex subunit 2, Condensin complex subunit 3 | Authors: | Hara, K, Migita, T, Shimizu, K, Hashimoto, H. | Deposit date: | 2018-09-26 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.995 Å) | Cite: | Structural basis of HEAT-kleisin interactions in the human condensin I subcomplex. Embo Rep., 20, 2019
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5YY9
| Crystal structure of Tandem Tudor Domain of human UHRF1 in complex with LIG1-K126me3 | Descriptor: | E3 ubiquitin-protein ligase UHRF1, Ligase 1 | Authors: | Kori, S, Defossez, P.A, Arita, K. | Deposit date: | 2017-12-08 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.653 Å) | Cite: | Structure of the UHRF1 Tandem Tudor Domain Bound to a Methylated Non-histone Protein, LIG1, Reveals Rules for Binding and Regulation. Structure, 27, 2019
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5Z1R
| Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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6TWY
| MAGI1_2 complexed with a phosphomimetic RSK1 peptide | Descriptor: | CALCIUM ION, CITRIC ACID, GLYCEROL, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2020-01-13 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study. Structure, 28, 2020
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6U8G
| BRD4-BD2 in complex with the cyclic peptide 3.1_2_AcK7toA | Descriptor: | Bromodomain-containing protein 4, cyclic peptide 3.1_2_AcK7toA | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P, Mouradian, K.S. | Deposit date: | 2019-09-05 | Release date: | 2020-08-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes. Proc.Natl.Acad.Sci.USA, 117, 2020
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6U8N
| Human IMPDH2 treated with ATP, IMP, and NAD+. Fully extended filament segment reconstruction. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase 2, ... | Authors: | Johnson, M.C, Kollman, J.M. | Deposit date: | 2019-09-05 | Release date: | 2020-03-25 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.29 Å) | Cite: | Cryo-EM structures demonstrate human IMPDH2 filament assembly tunes allosteric regulation. Elife, 9, 2020
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7LIU
| DDX3X bound to ATP analog and remodeled RNA:DNA hybrid | Descriptor: | 5'-R(*GP*GP*GP*CP*GP*GP*G)-D(P*CP*CP*CP*GP*CP*CP*C)-3', ATP-dependent RNA helicase DDX3X, MAGNESIUM ION, ... | Authors: | Enemark, E.J, Yu, S. | Deposit date: | 2021-01-27 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.001 Å) | Cite: | DDX3X bound to ATP analog and remodeled RNA:DNA hybrid To Be Published
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7LH8
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | Descriptor: | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Schonbrunn, E, Chan, A. | Deposit date: | 2021-01-21 | Release date: | 2022-07-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Dihydropyridine Lactam Analogs Targeting BET Bromodomains. Chemmedchem, 17, 2022
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