8A1S
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![BU of 8a1s by Molmil](/molmil-images/mine/8a1s) | Structure of murine perforin-2 (Mpeg1) pore in twisted form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Macrophage-expressed gene 1 protein | Authors: | Yu, X, Ni, T, Zhang, P, Gilbert, R. | Deposit date: | 2022-06-02 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Cryo-EM structures of perforin-2 in isolation and assembled on a membrane suggest a mechanism for pore formation. Embo J., 41, 2022
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8A1D
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![BU of 8a1d by Molmil](/molmil-images/mine/8a1d) | Structure of murine perforin-2 (Mpeg1) pore in ring form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, Macrophage-expressed gene 1 protein | Authors: | Yu, X, Ni, T, Zhang, P, Gilbert, R. | Deposit date: | 2022-06-01 | Release date: | 2022-07-20 | Last modified: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structures of perforin-2 in isolation and assembled on a membrane suggest a mechanism for pore formation. Embo J., 41, 2022
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8FAC
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![BU of 8fac by Molmil](/molmil-images/mine/8fac) | |
8FEC
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![BU of 8fec by Molmil](/molmil-images/mine/8fec) | Structure of J-PKAc chimera complexed with Aplithianine derivative | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-06 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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8FE2
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![BU of 8fe2 by Molmil](/molmil-images/mine/8fe2) | Structure of J-PKAc chimera complexed with Aplithianine A | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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6SKM
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![BU of 6skm by Molmil](/molmil-images/mine/6skm) | Structure of the native full-length HIV-1 capsid protein A92E in helical assembly (-13,12) | Descriptor: | Gag protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-16 | Release date: | 2020-08-26 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (4.9 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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6SLQ
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![BU of 6slq by Molmil](/molmil-images/mine/6slq) | Structure of the native full-length HIV-1 capsid protein A92E in helical assembly (-12,11) | Descriptor: | Gag protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-20 | Release date: | 2020-09-09 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (4.4 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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6SKN
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![BU of 6skn by Molmil](/molmil-images/mine/6skn) | Structure of the native full-length HIV-1 capsid protein in helical assembly (-13,8) | Descriptor: | Gag protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-16 | Release date: | 2020-08-26 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (4.5 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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5NJ6
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![BU of 5nj6 by Molmil](/molmil-images/mine/5nj6) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution | Descriptor: | Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2 | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-28 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5NDZ
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![BU of 5ndz by Molmil](/molmil-images/mine/5ndz) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution | Descriptor: | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, SODIUM ION | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-09 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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6SKK
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![BU of 6skk by Molmil](/molmil-images/mine/6skk) | Structure of the native full-length HIV-1 capsid protein in helical assembly (-13,8) | Descriptor: | capsid protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-15 | Release date: | 2020-08-26 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (3.6 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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7QHE
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![BU of 7qhe by Molmil](/molmil-images/mine/7qhe) | Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | Descriptor: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | Deposit date: | 2021-12-12 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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7QHD
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![BU of 7qhd by Molmil](/molmil-images/mine/7qhd) | Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | Descriptor: | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | Deposit date: | 2021-12-12 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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5NDD
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![BU of 5ndd by Molmil](/molmil-images/mine/5ndd) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-08 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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6QLZ
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![BU of 6qlz by Molmil](/molmil-images/mine/6qlz) | IDOL F3ab subdomain | Descriptor: | E3 ubiquitin-protein ligase MYLIP | Authors: | Martinelli, L, Johansson, P, Wan, P.T, Gunnarsson, J, Guo, H, Boyd, H. | Deposit date: | 2019-02-01 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.343 Å) | Cite: | Structural analysis of the LDL receptor-interacting FERM domain in the E3 ubiquitin ligase IDOL reveals an obscured substrate-binding site. J.Biol.Chem., 295, 2020
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6Z18
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![BU of 6z18 by Molmil](/molmil-images/mine/6z18) | Crystal structure of RNA-10mer: CCGG(N4,N4-dimethyl-C)GCCGG; R32 form | Descriptor: | RNA-10mer: CCGG(N4,N4-dimethyl-C)GCCGG | Authors: | Ruszkowski, M, Sekula, B, Mao, S, Haruehanroengra, P, Sheng, J. | Deposit date: | 2020-05-12 | Release date: | 2020-09-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Base pairing, structural and functional insights into N4-methylcytidine (m4C) and N4,N4-dimethylcytidine (m42C) modified RNA. Nucleic Acids Res., 48, 2020
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6SMU
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![BU of 6smu by Molmil](/molmil-images/mine/6smu) | Structure of the native full-length HIV-1 capsid protein in helical assembly (-13,12) | Descriptor: | Gag protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-22 | Release date: | 2020-09-09 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (5 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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6SLU
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![BU of 6slu by Molmil](/molmil-images/mine/6slu) | Structure of the native full-length HIV-1 capsid protein A92E in helical assembly (-13,11) | Descriptor: | Gag protein | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2019-08-20 | Release date: | 2020-09-09 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (4.7 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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4XHR
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![BU of 4xhr by Molmil](/molmil-images/mine/4xhr) | Structure of a phospholipid trafficking complex, native | Descriptor: | Mitochondrial distribution and morphology protein 35, Protein UPS1, mitochondrial | Authors: | Yu, F, He, F, Wang, C, Zhang, P. | Deposit date: | 2015-01-06 | Release date: | 2015-07-01 | Last modified: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural basis of intramitochondrial phosphatidic acid transport mediated by Ups1-Mdm35 complex Embo Rep., 16, 2015
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4XOL
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![BU of 4xol by Molmil](/molmil-images/mine/4xol) | Observing the overall rocking motion of a protein in a crystal - Cubic Ubiquitin crystals. | Descriptor: | Ubiquitin, ZINC ION | Authors: | Coquelle, N, Peixiang, M, Schanda, P, Colletier, J.P. | Deposit date: | 2015-01-16 | Release date: | 2015-10-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Observing the overall rocking motion of a protein in a crystal. Nat Commun, 6, 2015
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4XOF
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![BU of 4xof by Molmil](/molmil-images/mine/4xof) | |
8S99
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![BU of 8s99 by Molmil](/molmil-images/mine/8s99) | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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8S9A
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![BU of 8s9a by Molmil](/molmil-images/mine/8s9a) | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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8S98
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![BU of 8s98 by Molmil](/molmil-images/mine/8s98) | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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6WJF
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![BU of 6wjf by Molmil](/molmil-images/mine/6wjf) | PKA RIIbeta holoenzyme with DnaJB1-PKAc fusion in fibrolamellar hepatoceullar carcinoma | Descriptor: | DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha fusion, cAMP-dependent protein kinase type II-beta regulatory subunit | Authors: | Lu, T.-W, Aoto, P.C, Weng, J.-H, Nielsen, C, Cash, J.N, Hall, J, Zhang, P, Simon, S.M, Cianfrocco, M.A, Taylor, S.S. | Deposit date: | 2020-04-13 | Release date: | 2020-12-02 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (7.5 Å) | Cite: | Structural analyses of the PKA RII beta holoenzyme containing the oncogenic DnaJB1-PKAc fusion protein reveal protomer asymmetry and fusion-induced allosteric perturbations in fibrolamellar hepatocellular carcinoma. Plos Biol., 18, 2020
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