6RBI
 
 | | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol | | Descriptor: | 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2019-04-10 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
To Be Published
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6R4A
 | | Aurora-A in complex with shape-diverse fragment 55 | | Descriptor: | 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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4TZ4
 | | Crystal Structure of Human Cereblon in Complex with DDB1 and Lenalidomide | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Lenalidomide, ... | | Authors: | Chamberlain, P.P, Pagarigan, B, Delker, S, Leon, B, Riley, M. | | Deposit date: | 2014-07-09 | | Release date: | 2014-08-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structural Basis for Responsiveness to Thalidomide-Analog Drugs Defined by the Crystal Structure of the Human Cereblon:DDB1:Lenalidomide Complex
To Be Published
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4TVQ
 | | CCM3 in complex with CCM2 LD-like motif | | Descriptor: | Cerebral cavernous malformations 2 protein, Cerebral cavernous malformations 3 protein | | Authors: | Li, X, Zhang, R, Fisher, O.S, Boggon, T.J. | | Deposit date: | 2014-06-27 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | CCM2-CCM3 interaction stabilizes their protein expression and permits endothelial network formation.
J.Cell Biol., 208, 2015
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4UG0
 | | STRUCTURE OF THE HUMAN 80S RIBOSOME | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 40S RIBOSOMAL PROTEIN, ... | | Authors: | Khatter, H, Myasnikov, A.G, Natchiar, S.K, Klaholz, B.P. | | Deposit date: | 2015-03-20 | | Release date: | 2015-06-10 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of the human 80S ribosome
NATURE, 520, 2015
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5L3F
 | | LSD1-CoREST1 in complex with polymyxin B | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, Polmyxin B, ... | | Authors: | Speranzini, V, Rotili, D, Ciossani, G, Pilotto, S, Forgione, M, Lucidi, A, Forneris, F, Velankar, S, Mai, A, Mattevi, A. | | Deposit date: | 2016-04-10 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features.
Sci Adv, 2, 2016
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3VAP
 | | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | | Descriptor: | 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A | | Authors: | Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K. | | Deposit date: | 2011-12-29 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
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5KUR
 | | Human cyclophilin A at 100K, Data set 5 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-09-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KV6
 | | Human cyclophilin A at 278K, Data set 8 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-08-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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4CY2
 | | Crystal structure of the KANSL1-WDR5-KANSL2 complex. | | Descriptor: | KAT8 REGULATORY NSL COMPLEX SUBUNIT 1, KAT8 REGULATORY NSL COMPLEX SUBUNIT 2, WD REPEAT-CONTAINING PROTEIN 5 | | Authors: | Dias, J, Brettschneider, J, Cusack, S, Kadlec, J. | | Deposit date: | 2014-04-09 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex.
Genes Dev., 28, 2014
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5KYA
 | | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | | Descriptor: | Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta, [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol | | Authors: | Chen, G, McKeever, B.M. | | Deposit date: | 2016-07-21 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Bioorg.Med.Chem.Lett., 26, 2016
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5L3G
 | | LSD1-CoREST1 in complex with polymyxin E (colistin) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Speranzini, V, Rotili, D, Ciossani, G, Pilotto, S, Forgione, M, Lucidi, A, Forneris, F, Velankar, S, Mai, A, Mattevi, A. | | Deposit date: | 2016-04-10 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features.
Sci Adv, 2, 2016
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4MD8
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5L9U
 | | Model of human Anaphase-promoting complex/Cyclosome (APC/C-CDH1) with a cross linked Ubiquitin variant-substrate-UBE2C (UBCH10) complex representing key features of multiubiquitination | | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Brown, N.G, VanderLinden, R, Dube, P, Haselbach, D, Peters, J.M, Stark, H, Schulman, B.A. | | Deposit date: | 2016-06-11 | | Release date: | 2016-09-14 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.4 Å) | | Cite: | Dual RING E3 Architectures Regulate Multiubiquitination and Ubiquitin Chain Elongation by APC/C.
Cell, 165, 2016
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4LR6
 | | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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5L8K
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5L0P
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4MI0
 | | Human Enhancer of Zeste (Drosophila) Homolog 2(EZH2) | | Descriptor: | Histone-lysine N-methyltransferase EZH2, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Dong, A, Zeng, H, He, H, Wernimont, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-30 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the catalytic domain of EZH2 reveals conformational plasticity in cofactor and substrate binding sites and explains oncogenic mutations.
Plos One, 8, 2013
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5L3C
 | | Human LSD1/CoREST: LSD1 E379K mutation | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, REST corepressor 1 | | Authors: | Pilotto, S, Speranzini, V, Marabelli, C, Mattevi, A. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | LSD1/KDM1A mutations associated to a newly described form of intellectual disability impair demethylase activity and binding to transcription factors.
Hum.Mol.Genet., 25, 2016
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4LYW
 | | Crystal Structure of BRD4(1) bound to inhibitor XD14 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZR
 | | Crystal Structure of BRD4(1) bound to Colchicine | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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5LBQ
 | | LSD1-CoREST1 in complex with quinazoline-derivative reversible inhibitor | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine, ... | | Authors: | Speranzini, V, Rotili, D, Ciossani, G, Pilotto, S, Forgione, M, Lucidi, A, Forneris, F, Velankar, S, Mai, A, Mattevi, A. | | Deposit date: | 2016-06-16 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features.
Sci Adv, 2, 2016
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4LXZ
 | | Structure of Human HDAC2 in complex with SAHA (vorinostat) | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ... | | Authors: | Fong, R, Lupardus, P.J. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
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5L9T
 | | Model of human Anaphase-promoting complex/Cyclosome (APC/C-CDH1) with E2 UBE2S poised for polyubiquitination where UBE2S, APC2, and APC11 are modeled into low resolution density | | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Brown, N.G, VanderLinden, R, Dube, P, Haselbach, D, Peters, J.M, Stark, H, Schulman, B.A. | | Deposit date: | 2016-06-11 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.4 Å) | | Cite: | Dual RING E3 Architectures Regulate Multiubiquitination and Ubiquitin Chain Elongation by APC/C.
Cell, 165, 2016
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4LZS
 | | Crystal Structure of BRD4(1) bound to inhibitor XD46 | | Descriptor: | 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M, Einsle, O, Gerhardt, S. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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