6WI3
 
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WM8
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6WKB
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6BAX
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6DD4
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-09 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor
To Be Published
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6DHS
 | | Structure of hnRNP H qRRM1,2 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein H | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-05-21 | | Release date: | 2018-09-12 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Differential Conformational Dynamics Encoded by the Inter-qRRM linker of hnRNP H.
J. Am. Chem. Soc., 2018
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6CIT
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6CPG
 | | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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6CBI
 | | PCNA in complex with inhibitor | | Descriptor: | GLY-ARG-LYS-ARG-ARG-GLN-DAB-SER-MET-THR-GLU-PHE-TYR-HIS, Proliferating cell nuclear antigen, SULFATE ION | | Authors: | Bruning, J.B, Wegener, K.L. | | Deposit date: | 2018-02-03 | | Release date: | 2018-07-04 | | Last modified: | 2020-01-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rational Design of a 310-Helical PIP-Box Mimetic Targeting PCNA, the Human Sliding Clamp.
Chemistry, 24, 2018
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6WC6
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6WVX
 | | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | | Descriptor: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine], Bromodomain-containing protein 4 | | Authors: | Eron, S.J. | | Deposit date: | 2020-05-07 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Characterization of Degrader-Induced Ternary Complexes Using Hydrogen-Deuterium Exchange Mass Spectrometry and Computational Modeling: Implications for Structure-Based Design.
Acs Chem.Biol., 16, 2021
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6X7B
 | | BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P | | Descriptor: | 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide, Bromodomain-containing protein 4 | | Authors: | Vann, K.R, Kutateladze, T.G. | | Deposit date: | 2020-05-29 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Sci Rep, 10, 2020
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6X7C
 | | BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212 | | Descriptor: | 7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide, Bromodomain-containing protein 4 | | Authors: | Vann, K.R, Kutateladze, T.G. | | Deposit date: | 2020-05-29 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Sci Rep, 10, 2020
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6XJT
 | | Crystal Structure of KPT-8602 bound to CRM1 (537-DLTVK-541 to GLCEQ) | | Descriptor: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide, Exportin-1, GTP-binding nuclear protein Ran, ... | | Authors: | Baumhardt, J.M, Chook, Y.M. | | Deposit date: | 2020-06-24 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
J Hematol Oncol, 14, 2021
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6B9M
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6XJP
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6XKA
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6XEB
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND E) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Clausen, D. | | Deposit date: | 2020-06-12 | | Release date: | 2020-08-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir.
Bioorg.Med.Chem.Lett., 30, 2020
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6DQB
 | | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-06-10 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | Descriptor: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.098 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6DAI
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | Descriptor: | 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5 | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2018-05-01 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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6DWJ
 | | SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6BRG
 | | The SAM domain of mouse SAMHD1 is critical for its activation and regulation | | Descriptor: | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION | | Authors: | Buzovetsky, O, Tang, C, Knecht, K.M, Antonucci, J.M, Wu, L, Ji, X, Xiong, Y. | | Deposit date: | 2017-11-30 | | Release date: | 2018-02-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The SAM domain of mouse SAMHD1 is critical for its activation and regulation.
Nat Commun, 9, 2018
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6BTA
 | | CypA Mutant - S99T C115S | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Fraser, J.S, Kenner, L.R, Liu, L. | | Deposit date: | 2017-12-06 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Rescue of conformational dynamics in enzyme catalysis by directed evolution.
Nat Commun, 9, 2018
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6BW3
 | | Crystal structure of RBBP4 in complex with PRDM3 N-terminal peptide | | Descriptor: | Histone-binding protein RBBP4, MDS1 and EVI1 complex locus protein MDS1, UNKNOWN ATOM OR ION | | Authors: | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-14 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex.
Nucleic Acids Res., 47, 2019
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