9BG1
 
 | | Tri-complex of Compound-3, KRAS G12V, and CypA | | 分子名称: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Tri-complex of Compound-3, KRAS G12V, and CypA
To be published
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6X4N
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | | 分子名称: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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3K0O
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6U5E
 | | RT XFEL structure of CypA solved using celloluse carrier media | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Wolff, A.M, Nango, E, Nakane, T, Young, I.D, Brewster, A.S, Sugahara, M, Tanaka, R, Sauter, N.K, Tono, K, Iwata, S, Fraser, J.S, Thompson, M.C. | | 登録日 | 2019-08-27 | | 公開日 | 2020-01-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
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8TBM
 | | Tricomplex of RMC-7977, KRAS G12V, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase KRas, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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1AWQ
 | | CYPA COMPLEXED WITH HAGPIA (PSEUDO-SYMMETRIC MONOMER) | | 分子名称: | CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN | | 著者 | Vajdos, F.F. | | 登録日 | 1997-10-04 | | 公開日 | 1998-03-18 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
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4YUN
 | | Multiconformer synchrotron model of CypA at 310 K | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | 登録日 | 2015-03-18 | | 公開日 | 2015-10-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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1AWR
 | | CYPA COMPLEXED WITH HAGPIA | | 分子名称: | CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN | | 著者 | Vajdos, F.F. | | 登録日 | 1997-10-04 | | 公開日 | 1998-03-18 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
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7QBW
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8TBI
 | | Tricomplex of RMC-7977, NRAS WT, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase NRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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5NOQ
 | | Structure of cyclophilin A in complex with 3-chloropyridin-2-amine | | 分子名称: | 3-chloranylpyridin-2-amine, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | | 登録日 | 2017-04-13 | | 公開日 | 2017-07-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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1YND
 | | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, SANGLIFEHRIN A | | 著者 | Kallen, J, Sedrani, R, Zenke, G, Wagner, J. | | 登録日 | 2005-01-24 | | 公開日 | 2005-04-05 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution.
J.Biol.Chem., 280, 2005
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6GJI
 | | Cyclophilin A complexed with the tri-vector ligand 8. | | 分子名称: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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5NOZ
 | | Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide | | 分子名称: | 3,4-bis(azanyl)benzohydrazide, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | | 登録日 | 2017-04-13 | | 公開日 | 2017-07-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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6U5C
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2CPL
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2CYH
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3K0P
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6U5D
 | | RT XFEL structure of CypA solved using LCP injection system | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Wolff, A.M, Young, I.D, Sierra, R.G, Brewster, A.S, Koralek, J.D, Boutet, S, Sauter, N.K, Fraser, J.S, Thompson, M.C. | | 登録日 | 2019-08-27 | | 公開日 | 2020-01-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
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9AX6
 | | Tricomplex of RMC-6236, KRAS G12D, and CypA | | 分子名称: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-03-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
Cancer Discov, 14, 2024
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4N1Q
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1W8M
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4IPZ
 | | SmBz bound to Cyclophilin A | | 分子名称: | CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase A, cyclosporine SmBz-CsA | | 著者 | Price, A.J, Jacques, D.A, James, L.C. | | 登録日 | 2013-01-10 | | 公開日 | 2013-11-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | HIV-1 evades innate immune recognition through specific cofactor recruitment.
Nature, 503, 2013
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6GJR
 | | Cyclophilin A complexed with tri-vector ligand 9. | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | | 著者 | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | 登録日 | 2018-05-16 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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5KV5
 | | Human cyclophilin A at 278K, Data set 7 | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | 登録日 | 2016-07-13 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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