4X8A
 
 | | NavMS pore and C-terminal domain grown from protein purified in LiCl | | 分子名称: | HEGA-10, Ion transport protein, NONAETHYLENE GLYCOL, ... | | 著者 | Naylor, C.E, Bagneris, C, Wallace, B.A. | | 登録日 | 2014-12-10 | | 公開日 | 2016-03-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Molecular basis of ion permeability in a voltage-gated sodium channel.
Embo J., 35, 2016
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7LRM
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, dCTP, and CA(2+) ion | | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA/RNA (38-MER), ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-16 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.14 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LRY
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, (-)FTC-TP, and CA(2+) ion | | 分子名称: | AMMONIUM ION, CALCIUM ION, DNA/RNA (38-MER), ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-17 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7QK0
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12a | | 分子名称: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | | 著者 | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2021-12-17 | | 公開日 | 2022-06-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo .
J.Med.Chem., 65, 2022
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5EEA
 | | Structure of HOXB13-DNA(CAA) complex | | 分子名称: | DNA (5'-D(P*GP*GP*AP*CP*CP*CP*AP*AP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*TP*TP*GP*GP*GP*TP*CP*C)-3'), Homeobox protein Hox-B13 | | 著者 | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | | 登録日 | 2015-10-22 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.195 Å) | | 主引用文献 | Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima.
Elife, 7, 2018
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6XUS
 | | RNA dodecamer with a 6-hydrazino-2-aminopurine modified base | | 分子名称: | MAGNESIUM ION, RNA dodecamer with a 6-hydrazino-2-aminopurine modified base, SODIUM ION | | 著者 | Ennifar, E, Micura, R, Gasser, C, Brillet, K. | | 登録日 | 2020-01-21 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Thioguanosine Conversion Enables mRNA-Lifetime Evaluation by RNA Sequencing Using Double Metabolic Labeling (TUC-seq DUAL).
Angew.Chem.Int.Ed.Engl., 59, 2020
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5K97
 | | Flap endonuclease 1 (FEN1) D233N with cleaved product fragment and Sm3+ | | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), ... | | 著者 | Tsutakawa, S.E, Arvai, A.S, Tainer, J.A. | | 登録日 | 2016-05-31 | | 公開日 | 2017-06-28 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | | 主引用文献 | Phosphate steering by Flap Endonuclease 1 promotes 5'-flap specificity and incision to prevent genome instability.
Nat Commun, 8, 2017
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7AOL
 | | Structure of SARS-CoV-2 Main Protease bound to Climbazole | | 分子名称: | (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-14 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7RMC
 | | Yeast CTP Synthase (Ura7) filament bound to CTP at low pH | | 分子名称: | CTP synthase 1, CYTIDINE-5'-TRIPHOSPHATE | | 著者 | Hansen, J.M, Lynch, E.M, Farrell, D.P, DiMaio, F, Quispe, J, Kollman, J.M. | | 登録日 | 2021-07-27 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Cryo-EM structures of CTP synthase filaments reveal mechanism of pH-sensitive assembly during budding yeast starvation.
Elife, 10, 2021
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | 分子名称: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | 著者 | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | 登録日 | 2021-08-11 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7AXO
 | | Structure of SARS-CoV-2 Main Protease bound to AR-42. | | 分子名称: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | | 著者 | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-11-10 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7RMO
 | | Yeast CTP Synthase (Ura7) Bundle bound to Products at low pH | | 分子名称: | CTP synthase, CYTIDINE-5'-TRIPHOSPHATE | | 著者 | Hansen, J.M, Lynch, E.M, Farrell, D.P, DiMaio, F, Quispe, J, Kollman, J.M. | | 登録日 | 2021-07-27 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (7 Å) | | 主引用文献 | Cryo-EM structures of CTP synthase filaments reveal mechanism of pH-sensitive assembly during budding yeast starvation.
Elife, 10, 2021
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7RNR
 | | Yeast CTP Synthase (Ura8) Bundle Bound to Substrates at Low pH | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CTP synthase, MAGNESIUM ION, ... | | 著者 | Hansen, J.M, Lynch, E.M, Farrell, D.P, DiMaio, F, Quispe, J, Kollman, J.M. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Cryo-EM structures of CTP synthase filaments reveal mechanism of pH-sensitive assembly during budding yeast starvation.
Elife, 10, 2021
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7LRI
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion | | 分子名称: | CALCIUM ION, DNA/RNA (38-MER), GLYCEROL, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-16 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LRX
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dCTP, and CA(2+) ion | | 分子名称: | 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one, AMMONIUM ION, CALCIUM ION, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-17 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LSK
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dTTP, and CA(2+) ion | | 分子名称: | 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, AMMONIUM ION, CALCIUM ION, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-18 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7AWW
 | | Structure of SARS-CoV-2 Main Protease bound to Clonidine | | 分子名称: | 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-11-09 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6QHZ
 | | Time resolved structural analysis of the full turnover of an enzyme - 6788 ms | | 分子名称: | Fluoroacetate dehalogenase, fluoroacetic acid | | 著者 | Schulz, E.C, Mehrabi, P, Pai, E.F, Miller, D. | | 登録日 | 2019-01-17 | | 公開日 | 2019-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.799 Å) | | 主引用文献 | Time-resolved crystallography reveals allosteric communication aligned with molecular breathing.
Science, 365, 2019
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8W01
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5H82
 | | HETEROYOHIMBINE SYNTHASE THAS2 FROM CATHARANTHUS ROSEUS - APO FORM | | 分子名称: | ZINC ION, heteroyohimbine synthase THAS2 | | 著者 | Stavrinides, A, Tatsis, E.C, Caputi, L, Foureau, E, Stevenson, C.E.M, Lawson, D.M, Courdavault, V, O'Connor, S.E. | | 登録日 | 2015-12-23 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Nat Commun, 7, 2016
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8W04
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7AQI
 | | Structure of SARS-CoV-2 Main Protease bound to Ifenprodil | | 分子名称: | 3C-like proteinase, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, DIMETHYL SULFOXIDE, ... | | 著者 | Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-21 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AR5
 | | Structure of apo SARS-CoV-2 Main Protease with small beta angle, space group C2. | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Boger, J, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-23 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7R9W
 | | LC3A in complex with Fragment 1-1 | | 分子名称: | 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | | 著者 | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
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7R9Z
 | | LC3A in complex with Fragment 2-3 | | 分子名称: | (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | | 著者 | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
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