4C62
 
 | | Inhibitors of Jak2 Kinase domain | | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Read, J, Green, I, Pollard, H, Howard, T. | | Deposit date: | 2013-09-17 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
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4LR6
 | | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4GRB
 | | Casein kinase 2 (CK2) bound to inhibitor | | Descriptor: | 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Larsen, N.A, Dowling, J.E, Ferguson, A.D. | | Deposit date: | 2012-08-24 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo.
ACS Med Chem Lett, 4, 2013
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4P90
 | | Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-04-01 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.
MEDCHEMCOMM, 2014
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4LRG
 | | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide, Bromodomain-containing protein 4 | | Authors: | Ravichandran, S, Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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5E83
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT440, CO-CRYSTALLIZATION EXPERIMENT | | Descriptor: | 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol, CARBON MONOXIDE, GLYCEROL, ... | | Authors: | Patskovska, L, Patskovsky, Y, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2015-10-13 | | Release date: | 2016-07-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | GBT440 increases haemoglobin oxygen affinity, reduces sickling and prolongs RBC half-life in a murine model of sickle cell disease.
Br.J.Haematol., 175, 2016
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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7TV3
 | | LH2-LH3 antenna in parallel configuration embedded in a nanodisc | | Descriptor: | BACTERIOCHLOROPHYLL A, LYCOPENE, Light-harvesting protein B-800/850 alpha chain, ... | | Authors: | Toporik, H, Harris, D, Schlau-Cohen, G.S, Mazor, Y. | | Deposit date: | 2022-02-03 | | Release date: | 2023-02-15 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (11.4 Å) | | Cite: | Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7TUW
 | | LH2-LH3 antenna in anti parallel configuration embedded in a nanodisc | | Descriptor: | BACTERIOCHLOROPHYLL A, LYCOPENE, Light-harvesting protein B-800/850 alpha chain, ... | | Authors: | Toporik, H, Harris, D, Schlau-Cohen, G.S, Mazor, Y. | | Deposit date: | 2022-02-03 | | Release date: | 2023-02-15 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria.
Proc.Natl.Acad.Sci.USA, 120, 2023
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2YGA
 | | E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin | | Descriptor: | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2011-04-12 | | Release date: | 2011-11-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise with Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
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7P4U
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4I2Y
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6L1D
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6L1M
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5KBR
 | | Pak1 in complex with 7-azaindole inhibitor | | Descriptor: | (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1 | | Authors: | Ferguson, A. | | Deposit date: | 2016-06-03 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
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5KG9
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5KBQ
 | | Pak1 in complex with bis-anilino pyrimidine inhibitor | | Descriptor: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | | Authors: | Ferguson, A. | | Deposit date: | 2016-06-03 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
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8Q93
 | | Crystal structure of the SARS-COV-2 RBD with neutralizing-VHHs Re30H02 and Re21D01 | | Descriptor: | Nanobody Re21D01, Nanobody Re30H02, Spike protein S1 | | Authors: | Aksu, M, Guttler, T, Rymarenko, O, Gorlich, D. | | Deposit date: | 2023-08-19 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters.
Antiviral Res., 221, 2023
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8Q95
 | | Crystal structure of the SARS-CoV-2 BA.1 RBD with neutralizing-VHHs Ma16B06 and Ma3F05 | | Descriptor: | Nanobody Ma16B06, Nanobody Ma3F05, Spike protein S1 | | Authors: | Aksu, M, Rymarenko, O, Guttler, T, Gorlich, D. | | Deposit date: | 2023-08-19 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters.
Antiviral Res., 221, 2023
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8Q94
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8Q7S
 | | Crystal structure of the SARS-CoV-2 RBD (Wuhan) with neutralizing VHHs Ma6F06 and Re21H01 | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, GLYCEROL, ... | | Authors: | Guttler, T, Aksu, M, Gorlich, D. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters.
Antiviral Res., 221, 2023
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3U0L
 | | Crystal structure of the engineered fluorescent protein mRuby, crystal form 1, pH 4.5 | | Descriptor: | ACETATE ION, mRuby | | Authors: | Akerboom, J, Looger, L.L, Schreiter, E.R. | | Deposit date: | 2011-09-28 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Genetically encoded calcium indicators for multi-color neural activity imaging and combination with optogenetics.
Front Mol Neurosci, 6, 2013
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3U0M
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3U0N
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3U0K
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