7ASL
 
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7ASH
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6ZDJ
 | | Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,10) | | Descriptor: | Gag protein, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | | Deposit date: | 2020-06-14 | | Release date: | 2020-08-19 | | Last modified: | 2021-02-10 | | Method: | ELECTRON MICROSCOPY (5.8 Å) | | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A.
Nat.Struct.Mol.Biol., 27, 2020
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6XMX
 | | Cryo-EM structure of BCL6 bound to BI-3802 | | Descriptor: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide, B-cell lymphoma 6 protein | | Authors: | Yoon, H, Burman, S.S.R, Hunkeler, M, Nowak, R.P, Fischer, E.S. | | Deposit date: | 2020-07-01 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Small-molecule-induced polymerization triggers degradation of BCL6.
Nature, 588, 2020
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6X63
 | | Atomic-Resolution Structure of HIV-1 Capsid Tubes by Magic Angle Spinning NMR | | Descriptor: | HIV-1 capsid protein | | Authors: | Lu, M, Russell, R.W, Bryer, A, Quinn, C.M, Hou, G, Zhang, H, Schwieters, C.D, Perilla, J.R, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2020-05-27 | | Release date: | 2020-09-02 | | Last modified: | 2023-06-14 | | Method: | SOLID-STATE NMR | | Cite: | Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR.
Nat.Struct.Mol.Biol., 27, 2020
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6WAP
 | | Atomic-Resolution Structure of HIV-1 Capsid Tubes by Magic Angle Spinning NMR | | Descriptor: | HIV-1 capsid protein | | Authors: | Lu, M, Russell, R.W, Bryer, A, Quinn, C.M, Hou, G, Zhang, H, Schwieters, C.D, Perilla, J.R, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-02 | | Last modified: | 2023-06-14 | | Method: | SOLID-STATE NMR | | Cite: | Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR.
Nat.Struct.Mol.Biol., 27, 2020
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6VWS
 | | Hexamer of Helical HIV capsid by RASTR method | | Descriptor: | HIV capsid protein | | Authors: | Zhao, H, Iqbal, N, Asturias, F, Kvaratskhelia, M, Vanblerkom, P. | | Deposit date: | 2020-02-20 | | Release date: | 2020-10-21 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (6.08 Å) | | Cite: | Structural and mechanistic bases for a potent HIV-1 capsid inhibitor.
Science, 370, 2020
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6VKV
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6V2W
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Park, E, Eck, M.J. | | Deposit date: | 2019-11-25 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6V2F
 | | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | | Deposit date: | 2019-11-22 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
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6UAN
 | | B-Raf:14-3-3 complex | | Descriptor: | 14-3-3 zeta, Serine/threonine-protein kinase B-raf | | Authors: | Kondo, Y, Ognjenovic, J, Banerjee, S, Karandur, D, Merk, A, Kulhanek, K, Wong, K, Roose, J.P, Subramaniam, S, Kuriyan, J. | | Deposit date: | 2019-09-11 | | Release date: | 2019-09-25 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of a dimeric B-Raf:14-3-3 complex reveals asymmetry in the active sites of B-Raf kinases.
Science, 366, 2019
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6U2G
 | | BRAF-MEK complex with AMP-PCP bound to BRAF | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Liau, N.P.D, Wendorff, T, Hymowitz, S, Sudhamsu, J. | | Deposit date: | 2019-08-19 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.886 Å) | | Cite: | Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
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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: | 2020-01-08 | | 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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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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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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6RFO
 | | ERK2 MAP kinase with the activation loop of p38alpha | | Descriptor: | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 1 | | Authors: | Livnah, O, Eitan-Wexler, M. | | Deposit date: | 2019-04-15 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 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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6R6Q
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAQ
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAH
 | | ERK2 mini-fragment binding | | Descriptor: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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