1ZKK
 
 | | Crystal structure of hSET8 in ternary complex with H4 peptide (16-24) and AdoHcy | | Descriptor: | Histone-lysine N-methyltransferase, H4 lysine-20 specific, Peptide corresponding to residues 15-24 of histone H4, ... | | Authors: | Couture, J.-F, Collazo, E, Brunzelle, J.S, Trievel, R.C. | | Deposit date: | 2005-05-03 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural and functional analysis of SET8, a histone H4 Lys-20 methyltransferase
Genes Dev., 19, 2005
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3F2U
 | | Crystal structure of human chromobox homolog 1 (CBX1) | | Descriptor: | Chromobox protein homolog 1 | | Authors: | Amaya, M.F, Ravichandran, M, Tempel, W, Wernimont, A.K, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Botchkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-10-30 | | Release date: | 2008-11-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the complex of human chromobox homolog 1 (CBX1)
To be Published
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5MKZ
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5MLW
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5MDI
 | | Crystal structure of TDP-43 N-terminal domain at 2.1 A resolution | | Descriptor: | ACETATE ION, TAR DNA-binding protein 43 | | Authors: | Afroz, T, Hock, E.-M, Ernst, P, Foglieni, C, Jambeau, M, Gilhespy, L, Laferriere, F, Maniecka, Z, Plueckthun, A, Mittl, P, Paganetti, P, Allain, F.H.T, Polymenidou, M. | | Deposit date: | 2016-11-11 | | Release date: | 2017-07-05 | | Last modified: | 2017-07-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Functional and dynamic polymerization of the ALS-linked protein TDP-43 antagonizes its pathologic aggregation.
Nat Commun, 8, 2017
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5MLI
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3FDN
 | | Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity | | Descriptor: | N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase 6 | | Authors: | Leou, J.S, Wu, J.S, Coumar, M.S, Shukla, P, Hsieh, H.P, Wu, S.Y. | | Deposit date: | 2008-11-26 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
J.Med.Chem., 52, 2009
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7O2V
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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6W92
 | | Human UHRF1 TTD domain | | Descriptor: | E3 ubiquitin-protein ligase UHRF1 | | Authors: | Campbell, J.C, Chang, L, Sankaran, B, Young, D.W. | | Deposit date: | 2020-03-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery.
Sci Rep, 11, 2021
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7O18
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282 | | Descriptor: | (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.
J.Med.Chem., 64, 2021
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6VXU
 | | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471 | | Descriptor: | (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, ... | | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F.H, Mascarello, A, Azevedo, H, Guimaraes, C.R, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-24 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471
To Be Published
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6W1S
 | | Atomic model of the mammalian Mediator complex | | Descriptor: | Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 10, Mediator of RNA polymerase II transcription subunit 11, ... | | Authors: | Zhao, H, Young, N, Asturias, F. | | Deposit date: | 2020-03-04 | | Release date: | 2021-03-10 | | Method: | ELECTRON MICROSCOPY (4.02 Å) | | Cite: | A Pliable Mediator Acts as a Functional Rather Than an Architectural Bridge between Promoters and Enhancers.
Cell, 178, 2019
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7NV1
 | | Human Pol Kappa holoenzyme with Ub-PCNA | | Descriptor: | DNA Primer, DNA Template, DNA polymerase kappa, ... | | Authors: | Lancey, C, De Biasio, A, Hamdan, S.M. | | Deposit date: | 2021-03-15 | | Release date: | 2021-11-03 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (6.4 Å) | | Cite: | Cryo-EM structure of human Pol kappa bound to DNA and mono-ubiquitylated PCNA.
Nat Commun, 12, 2021
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7NV0
 | | Human Pol Kappa holoenzyme with wt PCNA | | Descriptor: | DNA Primer, DNA Template, DNA polymerase kappa, ... | | Authors: | Lancey, C, De Biasio, A, Hamdan, S.M. | | Deposit date: | 2021-03-15 | | Release date: | 2021-11-10 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structure of human Pol kappa bound to DNA and mono-ubiquitylated PCNA.
Nat Commun, 12, 2021
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5MEY
 | | Crystal structure of Smad4-MH1 bound to the GGCGC site. | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2016-11-16 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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3F9W
 | | Structural Insights into Lysine Multiple Methylation by SET Domain Methyltransferases, SET8-Y334F / H4-Lys20 / AdoHcy | | Descriptor: | Histone H4, Histone-lysine N-methyltransferase SETD8, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Couture, J.-F, Dirk, L.M.A, Brunzelle, J.S, Houtz, R.L, Trievel, R.C. | | Deposit date: | 2008-11-14 | | Release date: | 2008-11-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural origins for the product specificity of SET domain protein methyltransferases.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5MOM
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6WG3
 | | Cryo-EM structure of human Cohesin-NIPBL-DNA complex | | Descriptor: | Cohesin subunit SA-1, DNA (51-MER), Double-strand-break repair protein rad21 homolog, ... | | Authors: | Shi, Z.B, Gao, H, Bai, X.C, Yu, H. | | Deposit date: | 2020-04-04 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (5.3 Å) | | Cite: | Cryo-EM structure of the human cohesin-NIPBL-DNA complex.
Science, 368, 2020
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3F8J
 | | Mouse UHRF1 SRA domain bound with hemi-methylated CpG, crystal structure in space group C222(1) | | Descriptor: | 5'-D(*DCP*DCP*DAP*DTP*DGP*(5CM)P*DGP*DCP*DTP*DGP*DAP*DC)-3', 5'-D(*DGP*DTP*DCP*DAP*DGP*DCP*DGP*DCP*DAP*DTP*DGP*DG)-3', E3 ubiquitin-protein ligase UHRF1, ... | | Authors: | Hashimoto, H, Horton, J.R, Zhang, X, Cheng, X. | | Deposit date: | 2008-11-12 | | Release date: | 2009-01-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | UHRF1, a modular multi-domain protein, regulates replication-coupled crosstalk between DNA methylation and histone modifications.
Epigenetics, 4, 2009
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6X3Y
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-21 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4N
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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3FC2
 | | PLK1 in complex with BI6727 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bader, G. | | Deposit date: | 2008-11-21 | | Release date: | 2009-05-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | BI 6727, A Polo-like Kinase Inhibitor with Improved Pharmacokinetic Profile and Broad Antitumor Activity.
Clin.Cancer Res., 15, 2009
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6WBZ
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-03-28 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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6X2W
 | | Crystal Structure of PKINES peptide bound to CRM1(E571K) | | Descriptor: | Exportin-1, GLYCEROL, GTP-binding nuclear protein Ran, ... | | Authors: | Baumhardt, J.M. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | Recognition of nuclear export signals by CRM1 carrying the oncogenic E571K mutation.
Mol.Biol.Cell, 31, 2020
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3GS2
 | | Ring1B C-terminal domain/Cbx7 Cbox Complex | | Descriptor: | Chromobox protein homolog 7, E3 ubiquitin-protein ligase RING2, SULFATE ION, ... | | Authors: | Wang, R, Taylor, A.B, Kim, C.A. | | Deposit date: | 2009-03-26 | | Release date: | 2010-08-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Polycomb Group Targeting through Different Binding Partners of RING1B C-Terminal Domain.
Structure, 18, 2010
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