6X4O
 
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | | 分子名称: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-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 (1.5 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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2YEN
 | | Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC | | 分子名称: | Mu-conotoxin CnIIIC | | 著者 | Favreau, P, Benoit, E, Hocking, H.G, Carlier, L, D'hoedt, D, Leipold, E, Markgraf, R, Schlumberger, S, Cordova, M.A, Gaertner, H, Paolini-Bertrand, M, Hartley, O, Tytgat, J, Heinemann, S.H, Bertrand, D, Boelens, R, Stocklin, R, Molgo, J. | | 登録日 | 2011-03-28 | | 公開日 | 2012-02-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A Novel Mu-Conopeptide, Cniiic, Exerts Potent and Preferential Inhibition of Na(V) 1.2/1.4 Channels and Blocks Neuronal Nicotinic Acetylcholine Receptors.
Br.J.Pharmacol., 166, 2012
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2YCP
 | | F448H mutant of tyrosine phenol-lyase from Citrobacter freundii in complex with quinonoid intermediate formed with 3-fluoro-L-tyrosine | | 分子名称: | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid, 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ... | | 著者 | Milic, D, Demidkina, T.V, Faleev, N.G, Phillips, R.S, Matkovic-Calogovic, D, Antson, A.A. | | 登録日 | 2011-03-16 | | 公開日 | 2011-09-14 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystallographic Snapshots of Tyrosine Phenol-Lyase Show that Substrate Strain Plays a Role in C-C Bond Cleavage
J.Am.Chem.Soc., 133, 2011
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2YCN
 | | Y71F mutant of tyrosine phenol-lyase from Citrobacter freundii in complex with quinonoid intermediate formed with 3-fluoro-L-tyrosine | | 分子名称: | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid, DI(HYDROXYETHYL)ETHER, POTASSIUM ION, ... | | 著者 | Milic, D, Demidkina, T.V, Faleev, N.G, Phillips, R.S, Matkovic-Calogovic, D, Antson, A.A. | | 登録日 | 2011-03-16 | | 公開日 | 2011-09-14 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Crystallographic Snapshots of Tyrosine Phenol-Lyase Show that Substrate Strain Plays a Role in C-C Bond Cleavage
J.Am.Chem.Soc., 133, 2011
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7WVM
 | | The complex structure of PD-1 and cemiplimab | | 分子名称: | Heavy Chain of Cemiplimab, Light Chain of Cemiplimab, Programmed cell death protein 1 | | 著者 | Lu, D, Xu, Z.P, Liu, K.F, Tan, S.G, Gao, G.F, Chai, Y. | | 登録日 | 2022-02-10 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | PD-1 N58-Glycosylation-Dependent Binding of Monoclonal Antibody Cemiplimab for Immune Checkpoint Therapy.
Front Immunol, 13, 2022
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2YF9
 | | STRUCTURAL AND FUNCTIONAL INSIGHTS OF DR2231 PROTEIN, THE MAZG-LIKE NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE FROM DEINOCOCCUS RADIODURANS, NATIVE FORM | | 分子名称: | CHLORIDE ION, MAZG-LIKE NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE | | 著者 | Goncalves, A.M.D, De Sanctis, D, Mcsweeney, S.M. | | 登録日 | 2011-04-04 | | 公開日 | 2011-07-06 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.899 Å) | | 主引用文献 | Structural and Functional Insights Into Dr2231 Protein, the Mazg-Like Nucleoside Triphosphate Pyrophosphohydrolase from Deinococcus Radiodurans.
J.Biol.Chem., 286, 2011
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4YFM
 | | Class A beta-lactamase from Mycobacterium abscessus | | 分子名称: | ACETATE ION, Beta-lactamase, GLYCEROL | | 著者 | Soroka, D, Li de la Sierra-Gallay, I, Dubee, V, van Tilbeurgh, H, Arthur, M. | | 登録日 | 2015-02-25 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Hydrolysis of Clavulanate by Mycobacterium tuberculosis beta-Lactamase BlaC Harboring a Canonical SDN Motif.
Antimicrob.Agents Chemother., 59, 2015
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2Y8Q
 | | Structure of the regulatory fragment of mammalian AMPK in complex with one ADP | | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | | 著者 | Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J. | | 登録日 | 2011-02-09 | | 公開日 | 2011-03-16 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of Mammalian Ampk and its Regulation by Adp
Nature, 472, 2011
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7AV4
 | | Dark state structure of the C432S mutant of Fatty Acid Photodecarboxylase (FAP) | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | 著者 | Schlichting, I, Hartmann, E, Arnoux, P, Sorigue, D, Beisson, F. | | 登録日 | 2020-11-04 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.936 Å) | | 主引用文献 | Mechanism and dynamics of fatty acid photodecarboxylase.
Science, 372, 2021
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6GJ5
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | | 分子名称: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | 登録日 | 2018-05-16 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | | 主引用文献 | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6O20
 | | Cryo-EM structure of TRPV5 with calmodulin bound | | 分子名称: | CALCIUM ION, Calmodulin, Transient receptor potential cation channel subfamily V member 5 | | 著者 | Dang, S, van Goor, M.K, Asarnow, D, Wang, Y, Julius, D, Cheng, Y, van der Wijst, J. | | 登録日 | 2019-02-22 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural insight into TRPV5 channel function and modulation.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6Y8G
 | | selenomethionine derivative of ferulic acid esterase (FAE) | | 分子名称: | CADMIUM ION, Endo-1,4-beta-xylanase Y, GLYCEROL | | 著者 | von Stetten, D, Mueller-Dieckmann, C, Carpentier, P, Flot, D. | | 登録日 | 2020-03-04 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | ID30A-3 (MASSIF-3) - a beamline for macromolecular crystallography at the ESRF with a small intense beam.
J.Synchrotron Radiat., 27, 2020
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, 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, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, 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, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, 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 | 2021-02-05 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-11-13 | | 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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8OF3
 | | Structure of the apoform of ALDEHYDE DEHYDROGENASE 5F1 (ALDH5F1) from the moss Physcomitrium patens | | 分子名称: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, PENTAETHYLENE GLYCOL, ... | | 著者 | Morera, S, Kopecny, D, Vigouroux, A. | | 登録日 | 2023-03-13 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.348 Å) | | 主引用文献 | A study on abiotic stress responses of aldehyde dehydrogenase (ALDH) superfamilies in moss and barley focused on members linked to the GABA shunt pathway
To Be Published
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8JSW
 | | Human VMAT2 complex with serotonin | | 分子名称: | SEROTONIN, Synaptic vesicular amine transporter | | 著者 | Jiang, D.H, Wu, D. | | 登録日 | 2023-06-20 | | 公開日 | 2023-11-29 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (2.84 Å) | | 主引用文献 | Transport and inhibition mechanisms of human VMAT2.
Nature, 626, 2024
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6X3Y
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-21 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 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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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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8JTC
 | | Human VMAT2 complex with reserpine | | 分子名称: | Synaptic vesicular amine transporter, reserpine | | 著者 | Jiang, D.H, Wu, D. | | 登録日 | 2023-06-21 | | 公開日 | 2023-11-29 | | 最終更新日 | 2024-02-21 | | 実験手法 | ELECTRON MICROSCOPY (3.52 Å) | | 主引用文献 | Transport and inhibition mechanisms of human VMAT2.
Nature, 626, 2024
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8JT9
 | | Human VMAT2 complex with ketanserin | | 分子名称: | 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione, Synaptic vesicular amine transporter | | 著者 | Jiang, D.H, Wu, D. | | 登録日 | 2023-06-21 | | 公開日 | 2023-11-29 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (2.97 Å) | | 主引用文献 | Transport and inhibition mechanisms of human VMAT2.
Nature, 626, 2024
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8K0B
 | | Cryo-EM structure of TMEM63C | | 分子名称: | Calcium permeable stress-gated cation channel 1 | | 著者 | Qin, Y, Yu, D, Dong, J, Dang, S. | | 登録日 | 2023-07-08 | | 公開日 | 2023-12-06 | | 最終更新日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (3.56 Å) | | 主引用文献 | Cryo-EM structure of TMEM63C suggests it functions as a monomer.
Nat Commun, 14, 2023
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8JTA
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4X5Y
 | | Menin in complex with MI-503 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, ... | | 著者 | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | 登録日 | 2014-12-06 | | 公開日 | 2015-04-15 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo.
Cancer Cell, 27, 2015
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6YCX
 | | Plasmodium falciparum Myosin A full-length, pre-powerstroke state | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Myosin A tail domain interacting protein, ... | | 著者 | Moussaoui, D, Robblee, J.P, Auguin, D, Krementsova, E.B, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | | 登録日 | 2020-03-19 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3.99 Å) | | 主引用文献 | Full-length Plasmodium falciparum myosin A and essential light chain PfELC structures provide new anti-malarial targets.
Elife, 9, 2020
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6YPC
 | | Crystal structure of the kinetochore subunits H/I/K/T/W penta-complex from S. cerevisiae at 2.9 angstroms | | 分子名称: | Inner kinetochore subunit CNN1, Inner kinetochore subunit CTF3, Inner kinetochore subunit MCM16, ... | | 著者 | Bellini, D, Zhang, Z, Barford, D. | | 登録日 | 2020-04-15 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal structure of the Cenp-HIKHead-TW sub-module of the inner kinetochore CCAN complex.
Nucleic Acids Res., 48, 2020
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9GIN
 | | SOS2 in complex with compound 11 | | 分子名称: | Son of sevenless homolog 2, ~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine | | 著者 | Zak, K.M, Kessler, D. | | 登録日 | 2024-08-19 | | 公開日 | 2025-02-05 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery of Small Molecules that Bind to Son of Sevenless 2 (SOS2).
J.Med.Chem., 68, 2025
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