7QUV
| Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3 | Descriptor: | 1,2-ETHANEDIOL, 4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid, AMINO GROUP, ... | Authors: | Diaz-Perlas, C, Heinis, C, Pojer, F, Lau, K. | Deposit date: | 2022-01-19 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High-affinity peptides developed against calprotectin and their application as synthetic ligands in diagnostic assays. Nat Commun, 14, 2023
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7QDF
| Hexameric HIV-1 (M-group) CA R120 mutant | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Gag polyprotein, ... | Authors: | Govasli, M.A.L, Pinotsis, N, McAlpine-Scott, S. | Deposit date: | 2021-11-26 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.304 Å) | Cite: | Evasion of cGAS and TRIM5 defines pandemic HIV. Nat Microbiol, 7, 2022
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7PVU
| Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1 | Descriptor: | Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2021-10-05 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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7PQV
| MEK1 IN COMPLEX WITH COMPOUND 7 | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Moebitz, H. | Deposit date: | 2021-09-20 | Release date: | 2022-03-16 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J.Med.Chem., 65, 2022
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7ORF
| Crystal structure of JNK3 in complex with FMU-001-367 (compound 1) | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 10, ... | Authors: | Chaikuad, A, Koch, P, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-05 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light. Angew.Chem.Int.Ed.Engl., 60, 2021
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7ORE
| Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4) | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10 | Authors: | Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-05 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light. Angew.Chem.Int.Ed.Engl., 60, 2021
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7OPM
| Phosphorylated ERK2 in complex with ORF45 | Descriptor: | 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea, GLYCEROL, Mitogen-activated protein kinase 1, ... | Authors: | Sok, P, Remenyi, A, Alexa, A, Poti, A. | Deposit date: | 2021-06-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host. Nat Commun, 13, 2022
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7NRY
| Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, CHLORIDE ION, MALONIC ACID, ... | Authors: | Croll, T.I, Read, R.J. | Deposit date: | 2021-03-04 | Release date: | 2022-02-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol, 77, 2021
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7NRB
| Re-refinement of MK3-inhibitor complex | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | Authors: | Croll, T.I, Read, R.J. | Deposit date: | 2021-03-03 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding. Acta Crystallogr D Struct Biol, 77, 2021
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7NR9
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7NR8
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR5
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.766 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR3
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NQW
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NQQ
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7N9V
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7N9U
| CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions | Descriptor: | Capsid protein, Nanobody | Authors: | Gerber, E.E, Digianantonio, K.M, Tripler, T.N, Smaga, S.S, Summers, B.J, Xiong, Y. | Deposit date: | 2021-06-18 | Release date: | 2022-06-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions To Be Published
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7MN0
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7MKC
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7MFF
| Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor | Descriptor: | (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | Deposit date: | 2021-04-09 | Release date: | 2022-01-26 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (3.89 Å) | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun, 13, 2022
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7MFE
| Autoinhibited BRAF:(14-3-3)2 complex with the BRAF RBD resolved | Descriptor: | 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf, ZINC ION | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | Deposit date: | 2021-04-09 | Release date: | 2022-01-26 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (4.07 Å) | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun, 13, 2022
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7MFD
| Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved | Descriptor: | 14-3-3 protein zeta/delta, Dual specificity mitogen-activated protein kinase kinase 1, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ... | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | Deposit date: | 2021-04-09 | Release date: | 2022-01-26 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun, 13, 2022
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7M9F
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7M0Z
| Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and CH5126766 | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ... | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | Deposit date: | 2021-03-11 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | 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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7M0Y
| Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Trametinib | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | Deposit date: | 2021-03-11 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.45 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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