6X4M
 
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: 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 (compound 3) | | 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 | 2020-05-22 | | 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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5D24
 | | First bromodomain of BRD4 bound to inhibitor XD26 | | 分子名称: | 1,2-ETHANEDIOL, 4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | 著者 | Wohlwend, D, Huegle, M, Gerhardt, S. | | 登録日 | 2015-08-05 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D3H
 | | First bromodomain of BRD4 bound to inhibitor XD29 | | 分子名称: | Bromodomain-containing protein 4, N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide | | 著者 | Wohlwend, D, Huegle, M, Weitzel, G. | | 登録日 | 2015-08-06 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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6X4Q
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-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 33) | | 分子名称: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-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 (1.8 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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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | 分子名称: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | 著者 | Arvai, A.S, Moiani, D, Tainer, J.A. | | 登録日 | 2020-05-19 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6GQM
 | | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | | 分子名称: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | 登録日 | 2018-06-07 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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8AQU
 | | BA.1 SARS-CoV-2 Spike bound to mouse ACE2 (local) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | | 著者 | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | | 登録日 | 2022-08-13 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-04-19 | | 実験手法 | ELECTRON MICROSCOPY (3.22 Å) | | 主引用文献 | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range.
Plos Pathog., 19, 2023
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8AQV
 | | BA.2.12.1 SARS-CoV-2 Spike bound to mouse ACE2 (local) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | | 著者 | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | | 登録日 | 2022-08-13 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-04-19 | | 実験手法 | ELECTRON MICROSCOPY (2.96 Å) | | 主引用文献 | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range.
Plos Pathog., 19, 2023
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8AQS
 | | BA.4/5 SARS-CoV-2 Spike bound to human ACE2 (local) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein,Fibritin, ... | | 著者 | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | | 登録日 | 2022-08-13 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-04-19 | | 実験手法 | ELECTRON MICROSCOPY (2.92 Å) | | 主引用文献 | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range.
Plos Pathog., 19, 2023
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5IA0
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with alisertib (MLN8237) | | 分子名称: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, alisertib | | 著者 | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2016-02-21 | | 公開日 | 2016-11-09 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.948 Å) | | 主引用文献 | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | 分子名称: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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6RPH
 | | TR-SMX open state structure (10-15ms) of bacteriorhodopsin | | 分子名称: | Bacteriorhodopsin, RETINAL | | 著者 | Weinert, T, Skopintsev, P, James, D, Kekilli, D, Furrer, A, Bruenle, S, Mous, S, Nogly, P, Standfuss, J. | | 登録日 | 2019-05-14 | | 公開日 | 2019-07-17 | | 最終更新日 | 2019-07-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Proton uptake mechanism in bacteriorhodopsin captured by serial synchrotron crystallography.
Science, 365, 2019
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | 分子名称: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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5DB3
 | | Menin in complex with MI-574 | | 分子名称: | 6-methoxy-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, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | 登録日 | 2015-08-20 | | 公開日 | 2016-03-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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6VRH
 | | Cryo-EM structure of the wild-type human serotonin transporter complexed with paroxetine and 8B6 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, heavy chain, ... | | 著者 | Coleman, J.A, Navratna, V, Yang, D. | | 登録日 | 2020-02-07 | | 公開日 | 2020-03-11 | | 最終更新日 | 2020-09-23 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Elife, 9, 2020
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6WAR
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5D7W
 | | Crystal structure of serralysin | | 分子名称: | CALCIUM ION, GLYCEROL, Serralysin, ... | | 著者 | Wu, D, Ran, T, Xu, D.Q, Wang, W. | | 登録日 | 2015-08-14 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Structure of a thermostable serralysin from Serratia sp. FS14 at 1.1 angstrom resolution.
Acta Crystallogr.,Sect.F, 72, 2016
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1RNO
 | | RIBONUCLEASE A CRYSTALLIZED FROM 80% AMMONIUM SULPHATE | | 分子名称: | RIBONUCLEASE A, SULFATE ION | | 著者 | Fedorov, A.A, Josef-Mccarthy, D, Graf, I, Anguelova, D, Fedorov, E.V, Almo, S.C. | | 登録日 | 1995-11-08 | | 公開日 | 1996-04-03 | | 最終更新日 | 2019-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Ionic interactions in crystalline bovine pancreatic ribonuclease A.
Biochemistry, 35, 1996
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1V2V
 | | Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1 | | 分子名称: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | 著者 | Rauh, D, Klebe, G, Stubbs, M.T. | | 登録日 | 2003-10-17 | | 公開日 | 2004-06-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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6X0P
 | | Ash1L SET domain Q2265A mutant in complex with AS-5 | | 分子名称: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | | 著者 | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | | 登録日 | 2020-05-17 | | 公開日 | 2021-04-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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6GQO
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | | 分子名称: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | | 著者 | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | 登録日 | 2018-06-07 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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8PIX
 | | Cryo EM structure of the type 3C polymorph of alpha-synuclein at low pH. | | 分子名称: | Alpha-synuclein | | 著者 | Frey, L, Qureshi, B.M, Kwiatkowski, W, Rhyner, D, Greenwald, J, Riek, R. | | 登録日 | 2023-06-22 | | 公開日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (3.41 Å) | | 主引用文献 | On the pH-dependence of alpha-synuclein amyloid polymorphism and the role of secondary nucleation in seed-based amyloid propagation
Elife, 2023
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8PBO
 | | Deep interactome learning for generative drug design | | 分子名称: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | | 著者 | Hakansson, M, Focht, D, Atz, K, Schneider, G. | | 登録日 | 2023-06-09 | | 公開日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Prospective de novo drug design with deep interactome learning.
Nat Commun, 15, 2024
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6SND
 | | crystal structure of LN01 Fab in complex with an HIV-1 gp41 peptide | | 分子名称: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | 著者 | Caillat, C, Pinto, D, Corti, D, Fenwick, C, Pantaleo, G, Weissenhorn, W. | | 登録日 | 2019-08-23 | | 公開日 | 2019-11-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structural Basis for Broad HIV-1 Neutralization by the MPER-Specific Human Broadly Neutralizing Antibody LN01.
Cell Host Microbe, 26, 2019
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5KZC
 | | Crystal structure of an HIV-1 gp120 engineered outer domain with a Man9 glycan at position N276, in complex with broadly neutralizing antibody VRC01 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Engineered outer domain of gp120, VRC01 Fab heavy chain, ... | | 著者 | Julien, J.-P, Jardine, J.G, Diwanji, D, Schief, W.R, Wilson, I.A. | | 登録日 | 2016-07-24 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Minimally Mutated HIV-1 Broadly Neutralizing Antibodies to Guide Reductionist Vaccine Design.
Plos Pathog., 12, 2016
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