6SLG
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![BU of 6slg by Molmil](/molmil-images/mine/6slg) | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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6R6Q
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![BU of 6r6q by Molmil](/molmil-images/mine/6r6q) | |
6RFP
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![BU of 6rfp by Molmil](/molmil-images/mine/6rfp) | ERK2 MAP kinase with mutations at Helix-G | Descriptor: | Mitogen-activated protein kinase 1 | Authors: | Livnah, O, Eitan-Wexler, M. | Deposit date: | 2019-04-16 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop. J.Biol.Chem., 295, 2020
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6RQ4
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![BU of 6rq4 by Molmil](/molmil-images/mine/6rq4) | Inhibitor of ERK2 | Descriptor: | 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M. | Deposit date: | 2019-05-15 | Release date: | 2019-12-04 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Dual-Mechanism ERK1/2 Inhibitors Exploit a Distinct Binding Mode to Block Phosphorylation and Nuclear Accumulation of ERK1/2. Mol.Cancer Ther., 19, 2020
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4ARK
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![BU of 4ark by Molmil](/molmil-images/mine/4ark) | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | Descriptor: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | Authors: | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | Deposit date: | 2012-04-24 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories Bioorg.Med.Chem.Lett., 23, 2013
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4DGE
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![BU of 4dge by Molmil](/molmil-images/mine/4dge) | TRIMCyp cyclophilin domain from Macaca mulatta: H70C mutant, HIV-1 CA(O-loop) complex | Descriptor: | TRIMCyp, capsid protein | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | Deposit date: | 2012-01-25 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol., 19, 2012
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4DGA
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![BU of 4dga by Molmil](/molmil-images/mine/4dga) | TRIMCyp cyclophilin domain from Macaca mulatta: HIV-1 CA(O-loop) complex | Descriptor: | TRIMCyp, capsid protein | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | Deposit date: | 2012-01-25 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral. Nat.Struct.Mol.Biol., 19, 2012
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4E91
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![BU of 4e91 by Molmil](/molmil-images/mine/4e91) | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3 | Descriptor: | (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein, ... | Authors: | Lemke, C.T. | Deposit date: | 2012-03-20 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein. J.Virol., 86, 2012
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4E92
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![BU of 4e92 by Molmil](/molmil-images/mine/4e92) | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BM4 | Descriptor: | 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein | Authors: | Lemke, C.T. | Deposit date: | 2012-03-20 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein. J.Virol., 86, 2012
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8EJL
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![BU of 8ejl by Molmil](/molmil-images/mine/8ejl) | Structure of HIV-1 capsid declination in complex with CPSF6-FG peptide | Descriptor: | Cleavage and polyadenylation specificity factor subunit 6, HIV-1 capsid protein | Authors: | Pornillos, O, Ganser-Pornillos, B.K, Schirra, R.T, dos Santos, N.F.B. | Deposit date: | 2022-09-17 | Release date: | 2023-02-15 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | A molecular switch modulates assembly and host factor binding of the HIV-1 capsid. Nat.Struct.Mol.Biol., 30, 2023
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5L93
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![BU of 5l93 by Molmil](/molmil-images/mine/5l93) | An atomic model of HIV-1 CA-SP1 reveals structures regulating assembly and maturation | Descriptor: | Capsid protein p24 | Authors: | Schur, F.K.M, Obr, M, Hagen, W.J.H, Wan, W, Arjen, J.J, Kirkpatrick, J.M, Sachse, C, Kraeusslich, H.-G, Briggs, J.A.G. | Deposit date: | 2016-06-09 | Release date: | 2016-07-13 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | An atomic model of HIV-1 capsid-SP1 reveals structures regulating assembly and maturation. Science, 353, 2016
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8F22
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5LCJ
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![BU of 5lcj by Molmil](/molmil-images/mine/5lcj) | In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | Authors: | O'Reilly, M, Wright, D. | Deposit date: | 2016-06-22 | Release date: | 2016-07-20 | Last modified: | 2016-08-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
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5LCK
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![BU of 5lck by Molmil](/molmil-images/mine/5lck) | A Clickable Covalent ERK 1/2 Inhibitor | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide | Authors: | O'Reilly, M, Wright, D. | Deposit date: | 2016-06-22 | Release date: | 2016-07-20 | Last modified: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
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8FIU
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![BU of 8fiu by Molmil](/molmil-images/mine/8fiu) | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Nolte, R.T. | Deposit date: | 2022-12-16 | Release date: | 2023-02-15 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold. J.Med.Chem., 66, 2023
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8FZC
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![BU of 8fzc by Molmil](/molmil-images/mine/8fzc) | |
8G6L
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![BU of 8g6l by Molmil](/molmil-images/mine/8g6l) | HIV-1 capsid lattice bound to IP6, pH 6.2 | Descriptor: | Capsid protein | Authors: | Highland, C.M, Dick, R.A. | Deposit date: | 2023-02-15 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM. Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6K
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8G6O
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![BU of 8g6o by Molmil](/molmil-images/mine/8g6o) | HIV-1 capsid lattice bound to IP6 and Lenacapavir | Descriptor: | Capsid protein | Authors: | Highland, C.M, Dick, R.A. | Deposit date: | 2023-02-15 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM. Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6M
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![BU of 8g6m by Molmil](/molmil-images/mine/8g6m) | HIV-1 CA lattice bound to IP6, pH 7.4 | Descriptor: | Capsid protein | Authors: | Highland, C.M, Dick, R.A. | Deposit date: | 2023-02-15 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM. Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6N
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![BU of 8g6n by Molmil](/molmil-images/mine/8g6n) | HIV-1 capsid lattice bound to dNTPs | Descriptor: | Capsid protein | Authors: | Highland, C.M, Dick, R.A. | Deposit date: | 2023-02-15 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM. Proc.Natl.Acad.Sci.USA, 120, 2023
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5NHF
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![BU of 5nhf by Molmil](/molmil-images/mine/5nhf) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHJ
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![BU of 5nhj by Molmil](/molmil-images/mine/5nhj) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHP
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![BU of 5nhp by Molmil](/molmil-images/mine/5nhp) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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4U0A
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![BU of 4u0a by Molmil](/molmil-images/mine/4u0a) | Hexameric HIV-1 CA in complex with CPSF6 peptide, P6 crystal form | Descriptor: | CHLORIDE ION, Capsid protein p24, Cleavage and polyadenylation specificity factor subunit 6 | Authors: | Price, A.J, Jacques, D.A, James, L.C. | Deposit date: | 2014-07-11 | Release date: | 2014-11-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Host Cofactors and Pharmacologic Ligands Share an Essential Interface in HIV-1 Capsid That Is Lost upon Disassembly. Plos Pathog., 10, 2014
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