4L6S
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![BU of 4l6s by Molmil](/molmil-images/mine/4l6s) | PARP complexed with benzo[1,4]oxazin-3-one inhibitor | Descriptor: | (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one, Poly [ADP-ribose] polymerase 1 | Authors: | Dougan, D.R, Mol, C.D, Lawson, J.D. | Deposit date: | 2013-06-12 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors Bioorg.Med.Chem.Lett., 23, 2013
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4CFN
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![BU of 4cfn by Molmil](/molmil-images/mine/4cfn) | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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4CFU
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![BU of 4cfu by Molmil](/molmil-images/mine/4cfu) | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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4CFX
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![BU of 4cfx by Molmil](/molmil-images/mine/4cfx) | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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8OK2
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![BU of 8ok2 by Molmil](/molmil-images/mine/8ok2) | Bipartite interaction of TOPBP1 with the GINS complex | Descriptor: | DNA replication complex GINS protein PSF1, DNA replication complex GINS protein PSF2, DNA replication complex GINS protein PSF3, ... | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | Deposit date: | 2023-03-26 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | TopBP1 utilises a bipartite GINS binding mode to support genome replication. Nat Commun, 15, 2024
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3K77
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![BU of 3k77 by Molmil](/molmil-images/mine/3k77) | X-ray crystal structure of XRCC1 | Descriptor: | DNA repair protein XRCC1 | Authors: | Cuneo, M.J, London, R.E. | Deposit date: | 2009-10-12 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Oxidation state of the XRCC1 N-terminal domain regulates DNA polymerase beta binding affinity. Proc.Natl.Acad.Sci.USA, 107, 2010
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3H15
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![BU of 3h15 by Molmil](/molmil-images/mine/3h15) | |
1NG9
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![BU of 1ng9 by Molmil](/molmil-images/mine/1ng9) | E.coli MutS R697A: an ATPase-asymmetry mutant | Descriptor: | 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP*CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP*CP*CP*TP*AP*T)-3', 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP*GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*TP*TP*GP*GP*CP*AP*GP*CP*T)-3', ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lamers, M.H, Winterwerp, H.H.K, Sixma, T.K. | Deposit date: | 2002-12-17 | Release date: | 2003-02-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The alternating ATPase domains of MutS control DNA mismatch repair Embo J., 22, 2003
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3GPM
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![BU of 3gpm by Molmil](/molmil-images/mine/3gpm) | Structure of the trimeric form of the E113G PCNA mutant protein | Descriptor: | Proliferating cell nuclear antigen | Authors: | Freudenthal, B.D, Gakhar, L, Ramaswamy, S, Washington, M.T. | Deposit date: | 2009-03-23 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | A charged residue at the subunit interface of PCNA promotes trimer formation by destabilizing alternate subunit interactions. Acta Crystallogr.,Sect.D, 65, 2009
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3GPN
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![BU of 3gpn by Molmil](/molmil-images/mine/3gpn) | Structure of the non-trimeric form of the E113G PCNA mutant protein | Descriptor: | Proliferating cell nuclear antigen | Authors: | Freudenthal, B.D, Gakhar, L, Ramaswamy, S, Washington, M.T. | Deposit date: | 2009-03-23 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A charged residue at the subunit interface of PCNA promotes trimer formation by destabilizing alternate subunit interactions. Acta Crystallogr.,Sect.D, 65, 2009
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2WVR
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![BU of 2wvr by Molmil](/molmil-images/mine/2wvr) | Human Cdt1:Geminin complex | Descriptor: | DNA REPLICATION FACTOR CDT1, GEMININ | Authors: | De Marco, V, Perrakis, A. | Deposit date: | 2009-10-19 | Release date: | 2009-10-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Quaternary Structure of the Human Cdt1-Geminin Complex Regulates DNA Replication Licensing. Proc.Natl.Acad.Sci.USA, 106, 2009
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7ON1
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![BU of 7on1 by Molmil](/molmil-images/mine/7on1) | Cenp-A nucleosome in complex with Cenp-C | Descriptor: | BJ4_G0006610.mRNA.1.CDS.1, BJ4_G0007000.mRNA.1.CDS.1, DNA (123-MER), ... | Authors: | Yan, K, Yang, J, Zhang, Z, Barford, D. | Deposit date: | 2021-05-25 | Release date: | 2021-07-07 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Cenp-A nucleosome in complex with Cenp-C To Be Published
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6XY5
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![BU of 6xy5 by Molmil](/molmil-images/mine/6xy5) | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 5 | Descriptor: | 14-3-3 protein sigma, 3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide, CHLORIDE ION, ... | Authors: | Somsen, B.A, Ottmann, C. | Deposit date: | 2020-01-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers. Acs Chem.Biol., 15, 2020
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4TYH
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![BU of 4tyh by Molmil](/molmil-images/mine/4tyh) | Ternary complex of P38 and MK2 with a P38 inhibitor | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Authors: | Cumming, J.G, Debreczeni, J.E, Edfeldt, F, Evertsson, F, Harrison, M, Holdgate, G, James, M, Lamont, S, Oldham, K, Sullivan, J.E, Wells, S. | Deposit date: | 2014-07-08 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of substrate selective, ATP-competitive P38 alpha MAP kinase inhibitors To Be Published
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6B19
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![BU of 6b19 by Molmil](/molmil-images/mine/6b19) | Architecture of HIV-1 reverse transcriptase initiation complex core | Descriptor: | RNA genome fragment, reverse transcriptase p51 subunit, reverse transcriptase p66 subunit, ... | Authors: | Larsen, K.P, Mathiharan, Y.K, Chen, D.H, Puglisi, J.D, Skiniotis, G, Puglisi, E.V. | Deposit date: | 2017-09-18 | Release date: | 2018-04-25 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Architecture of an HIV-1 reverse transcriptase initiation complex. Nature, 557, 2018
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8PTY
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![BU of 8pty by Molmil](/molmil-images/mine/8pty) | Cryo-EM structure of human Elp123 in complex with 5'-deoxyadenosine and methionine | Descriptor: | 5'-DEOXYADENOSINE, Elongator complex protein 1, Elongator complex protein 2, ... | Authors: | Abbassi, N, Jaciuk, M, Lin, T.-Y, Glatt, S. | Deposit date: | 2023-07-16 | Release date: | 2024-04-17 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.58 Å) | Cite: | Cryo-EM structures of the human Elongator complex at work. Nat Commun, 15, 2024
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6OAF
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![BU of 6oaf by Molmil](/molmil-images/mine/6oaf) | Sudan virus nucleoprotein core domain in complex with VP35 chaperoning peptide | Descriptor: | Polymerase cofactor VP35,Nucleoprotein | Authors: | Landeras-Bueno, S, Oda, S, Norris, M.J, Li Salie, Z, Ollmann Saphire, E. | Deposit date: | 2019-03-15 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sudan Ebolavirus VP35-NP Crystal Structure Reveals a Potential Target for Pan-Filovirus Treatment. Mbio, 10, 2019
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1J42
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![BU of 1j42 by Molmil](/molmil-images/mine/1j42) | Crystal Structure of Human DJ-1 | Descriptor: | RNA-binding protein regulatory subunit | Authors: | Cha, S.S. | Deposit date: | 2003-02-26 | Release date: | 2004-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain. J.Biol.Chem., 278, 2003
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7KHH
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![BU of 7khh by Molmil](/molmil-images/mine/7khh) | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | Authors: | Murray, J.M. | Deposit date: | 2020-10-21 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.281 Å) | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J.Med.Chem., 64, 2021
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1Q2U
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![BU of 1q2u by Molmil](/molmil-images/mine/1q2u) | Crystal structure of DJ-1/RS and implication on familial Parkinson's disease | Descriptor: | RNA-binding protein regulatory subunit | Authors: | Huai, Q, Sun, Y, Wang, H, Chin, L.S, Li, L, Robinson, H, Ke, H. | Deposit date: | 2003-07-26 | Release date: | 2003-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of DJ-1/RS and implication on familial Parkinson's disease Febs Lett., 549, 2003
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3HWT
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![BU of 3hwt by Molmil](/molmil-images/mine/3hwt) | Ternary complex of DNA polymerase lambda bound to a two nucleotide gapped DNA substrate with a scrunched dA | Descriptor: | 1,2-ETHANEDIOL, 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, 5'-D(*CP*AP*GP*TP*AP*(2DT))-3', ... | Authors: | Garcia-Diaz, M, Bebenek, K, Larrea, A.A, Pedersen, L.C, Kunkel, T.A. | Deposit date: | 2009-06-18 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Scrunching during DNA repair synthesis To be Published
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5HQ0
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![BU of 5hq0 by Molmil](/molmil-images/mine/5hq0) | Ternary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor | Descriptor: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | Authors: | Noble, M.E, Martin, M.P, Korolchuk, S, Brown, N.R, Moukhametzianov, R, Stanley, W.A. | Deposit date: | 2016-01-21 | Release date: | 2016-03-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | CDK1 structures reveal conserved and unique features of the essential cell cycle CDK. Nat Commun, 6, 2015
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2HUA
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![BU of 2hua by Molmil](/molmil-images/mine/2hua) | |
1P5F
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![BU of 1p5f by Molmil](/molmil-images/mine/1p5f) | Crystal Structure of Human DJ-1 | Descriptor: | RNA-binding protein regulatory subunit | Authors: | Wilson, M.A, Collins, J.L, Hod, Y, Ringe, D, Petsko, G.A. | Deposit date: | 2003-04-26 | Release date: | 2003-08-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The 1.1 A resolution crystal structure of DJ-1, the protein mutated in autosomal recessive early onset Parkinson's disease Proc.Natl.Acad.Sci.USA, 100, 2003
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8BDT
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![BU of 8bdt by Molmil](/molmil-images/mine/8bdt) | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | Deposit date: | 2022-10-20 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem, 18, 2023
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