4YPC
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3UP2
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![BU of 3up2 by Molmil](/molmil-images/mine/3up2) | Aurora A in complex with RPM1686 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-17 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3001 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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4YUM
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![BU of 4yum by Molmil](/molmil-images/mine/4yum) | Multiconformer synchrotron model of CypA at 300 K | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | Deposit date: | 2015-03-18 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography. Elife, 4, 2015
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3UVM
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![BU of 3uvm by Molmil](/molmil-images/mine/3uvm) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of MLL4 | Descriptor: | Histone-lysine N-methyltransferase MLL4, WD repeat-containing protein 5 | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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3UW9
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![BU of 3uw9 by Molmil](/molmil-images/mine/3uw9) | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) | Descriptor: | Bromodomain-containing protein 4, histone 4 peptide (H4K8acK12ac) | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-01 | Release date: | 2012-03-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
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3W10
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5AJ1
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![BU of 5aj1 by Molmil](/molmil-images/mine/5aj1) | Solution Structure of the Smarc Domain | Descriptor: | SWI/SNF-RELATED MATRIX-ASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY B MEMBER 1 | Authors: | Allen, M.D, Freund, S.M.V, Zinzalla, G, Bycroft, M. | Deposit date: | 2015-02-19 | Release date: | 2015-08-05 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Swi/Snf Subunit Ini1 Contains an N-Terminal Winged Helix DNA Binding Domain that is a Target for Mutations in Schwannomatosis. Structure, 23, 2015
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6SBV
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![BU of 6sbv by Molmil](/molmil-images/mine/6sbv) | X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7) | Descriptor: | L-lactate dehydrogenase A chain, ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | Deposit date: | 2019-07-22 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A. Acs Omega, 5, 2020
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6SAH
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![BU of 6sah by Molmil](/molmil-images/mine/6sah) | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | Descriptor: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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5A3P
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![BU of 5a3p by Molmil](/molmil-images/mine/5a3p) | Crystal structure of the catalytic domain of human PLU1 (JARID1B). | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | Authors: | Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Tallant, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | Deposit date: | 2015-06-02 | Release date: | 2015-06-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.008 Å) | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development. Nat.Chem.Biol., 12, 2016
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3W18
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5A7C
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![BU of 5a7c by Molmil](/molmil-images/mine/5a7c) | Crystal structure of the second bromodomain of human BRD3 in complex with compound | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 3, N-(6-ACETAMIDOHEXYL)ACETAMIDE | Authors: | Welin, M, Kimbung, R, Diehl, C, Hakansson, M, Logan, D.T, Walse, B. | Deposit date: | 2015-07-03 | Release date: | 2016-03-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cancer Differentiating Agent Hexamethylene Bisacetamide Inhibits Bet Bromodomain Proteins. Cancer Res., 76, 2016
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6SA3
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![BU of 6sa3 by Molmil](/molmil-images/mine/6sa3) | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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5A19
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![BU of 5a19 by Molmil](/molmil-images/mine/5a19) | The structure of MAT2A in complex with PPNP. | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | Deposit date: | 2015-04-28 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Crystallography Captures Catalytic Steps in Human Methionine Adenosyltransferase Enzymes. Proc.Natl.Acad.Sci.USA, 113, 2016
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5AD3
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![BU of 5ad3 by Molmil](/molmil-images/mine/5ad3) | Bivalent binding to BET bromodomains | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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6SH7
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6SB8
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![BU of 6sb8 by Molmil](/molmil-images/mine/6sb8) | Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6SC2
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![BU of 6sc2 by Molmil](/molmil-images/mine/6sc2) | Structure of the dynein-2 complex; IFT-train bound model | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 2 light intermediate chain 1, ... | Authors: | Toropova, K, Zalyte, R, Mukhopadhyay, A.G, Mladenov, M, Carter, A.P, Roberts, A.J. | Deposit date: | 2019-07-23 | Release date: | 2019-09-04 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of the dynein-2 complex and its assembly with intraflagellar transport trains. Nat.Struct.Mol.Biol., 26, 2019
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3THX
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![BU of 3thx by Molmil](/molmil-images/mine/3thx) | Human MutSbeta complexed with an IDL of 3 bases (Loop3) and ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA Loop3 minus strand, DNA Loop3 plus strand, ... | Authors: | Yang, W. | Deposit date: | 2011-08-19 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of mismatch recognition revealed by human MutSbeta bound to unpaired DNA loops Nat.Struct.Mol.Biol., 19, 2012
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6SH6
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![BU of 6sh6 by Molmil](/molmil-images/mine/6sh6) | Crystal structure of the human DEAH-helicase DHX15 in complex with the NKRF G-patch bound to ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Jonas, S, Studer, M.K, Ivanovic, L. | Deposit date: | 2019-08-05 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for DEAH-helicase activation by G-patch proteins. Proc.Natl.Acad.Sci.USA, 117, 2020
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3THY
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![BU of 3thy by Molmil](/molmil-images/mine/3thy) | Human MutSbeta complexed with an IDL of 2 bases (Loop2) and ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA Loop2 minus strand, DNA Loop2 plus strand, ... | Authors: | Yang, W. | Deposit date: | 2011-08-19 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.894 Å) | Cite: | Mechanism of mismatch repair revealed by human MutSbeta bound to unpaired DNA loops Nat.Struct.Mol.Biol., 19, 2012
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6S8V
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![BU of 6s8v by Molmil](/molmil-images/mine/6s8v) | Structure of the high affinity Anticalin P3D11 in complex with the human CD98 heavy chain ectodomain | Descriptor: | 1,2-ETHANEDIOL, 4F2 cell-surface antigen heavy chain, Neutrophil gelatinase-associated lipocalin | Authors: | Schiefner, A, Deuschle, F.-C, Skerra, A. | Deposit date: | 2019-07-10 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of a high affinity Anticalin®directed against human CD98hc for theranostic applications. Theranostics, 10, 2020
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4XEG
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![BU of 4xeg by Molmil](/molmil-images/mine/4xeg) | Structure of the enzyme-product complex resulting from TDG action on a G/hmU mismatch | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, DNA (28-MER), ... | Authors: | Pozharski, E, Malik, S.S, Drohat, A.C. | Deposit date: | 2014-12-23 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Thymine DNA glycosylase exhibits negligible affinity for nucleobases that it removes from DNA. Nucleic Acids Res., 43, 2015
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4XF2
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![BU of 4xf2 by Molmil](/molmil-images/mine/4xf2) | Tetragonal structure of Arp2/3 complex | Descriptor: | Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, Actin-related protein 2/3 complex subunit 2, ... | Authors: | Jurgenson, C.T, Pollard, T.P. | Deposit date: | 2014-12-25 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | Crystals of the Arp2/3 complex in two new space groups with structural information about actin-related protein 2 and potential WASP binding sites. Acta Crystallogr.,Sect.F, 71, 2015
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5A00
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![BU of 5a00 by Molmil](/molmil-images/mine/5a00) | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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