4XPF
 
 | | X-ray structure of Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) bound to RTI-55 | | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, ANTIBODY FRAGMENT HEAVY CHAIN-PROTEIN, 9D5-HEAVY CHAIN, ... | | 著者 | Penmatsa, A, Wang, K.H, Gouaux, E. | | 登録日 | 2015-01-16 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (3.273 Å) | | 主引用文献 | Neurotransmitter and psychostimulant recognition by the dopamine transporter.
Nature, 521, 2015
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5IMI
 | | Crystal structure of S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium | | 分子名称: | (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium, Aristolochene synthase, GLYCEROL, ... | | 著者 | Chen, M, Christianson, D.W. | | 登録日 | 2016-03-06 | | 公開日 | 2016-05-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.462 Å) | | 主引用文献 | Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed by Aristolochene Synthase.
Biochemistry, 55, 2016
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | 分子名称: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | 著者 | Weihofen, W.A, Clark, K, Nunes, S. | | 登録日 | 2019-10-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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4XBE
 | | Crystal structure of human 4E10 Fab in complex with its peptide epitope on HIV-1 gp41: crystals cryoprotected with sphingomyelin (02:0 SM (d18:1/2:0)). | | 分子名称: | 4E10 FAB LIGHT CHAIN, 4E10 Fab heavy chain, PEPTIDE FRAGMENT OF HIV GLYCOPROTEIN (GP41) including the region 671-683 of the MPER, ... | | 著者 | Irimia, A, Stanfield, R.L, Wilson, I.A. | | 登録日 | 2014-12-16 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.756 Å) | | 主引用文献 | Crystallographic Identification of Lipid as an Integral Component of the Epitope of HIV Broadly Neutralizing Antibody 4E10.
Immunity, 44, 2016
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5IJ8
 | | Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor | | 分子名称: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | | 著者 | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | | 登録日 | 2016-03-01 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Nat Commun, 7, 2016
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4XIW
 | | Carbonic anhydrase Cah3 from Chlamydomonas reinhardtii in complex with acetazolamide | | 分子名称: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase, alpha type, ... | | 著者 | Hainzl, T, Grundstrom, C, Benlloch, R, Shevela, D, Shutova, T, Messinger, J, Samuelsson, G, Sauer-Eriksson, A.E. | | 登録日 | 2015-01-07 | | 公開日 | 2015-02-11 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal Structure and Functional Characterization of Photosystem II-Associated Carbonic Anhydrase CAH3 in Chlamydomonas reinhardtii.
Plant Physiol., 167, 2015
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4XE0
 | | Idelalisib bound to the p110 subunit of PI3K delta | | 分子名称: | 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Somoza, J.R, Villasenor, A. | | 登録日 | 2014-12-20 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.434 Å) | | 主引用文献 | Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
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9FKR
 | | KAT6A IN COMPLEX WITH SMALL MOLECULE INHIBITOR BAY-184 | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide, Histone acetyltransferase KAT6A, ... | | 著者 | Hillig, R.C, Puetter, V. | | 登録日 | 2024-06-04 | | 公開日 | 2024-11-06 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Discovery and Characterization of BAY-184: A New Potent and Selective Acylsulfonamide-Benzofuran In Vivo -Active KAT6AB Inhibitor.
J.Med.Chem., 67, 2024
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7L20
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9EWP
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4D3W
 | | Crystal Structure of Epithelial Adhesin 1 A domain (Epa1A) from Candida glabrata in complex with the T-antigen (Galb1-3GalNAc) | | 分子名称: | CALCIUM ION, EPITHELIAL ADHESIN 1, GLYCEROL, ... | | 著者 | Kock, M, Maestre-Reyna, M, Diderrich, R, Moesch, H.-U, Essen, L.-O. | | 登録日 | 2014-10-24 | | 公開日 | 2015-07-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural Hotspots Determine Functional Diversity of the Candida Glabrata Epithelial Adhesin Family
J.Biol.Chem., 290, 2015
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4CYN
 | | Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor (2b) | | 分子名称: | (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | | 著者 | Hutton, J.A, Goncalves, V, Brannigan, J.A, Paape, D, Waugh, T, Roberts, S.M, Bell, A.S, Wilkinson, A.J, Smith, D.F, Leatherbarrow, R.J, Tate, E.W. | | 登録日 | 2014-04-14 | | 公開日 | 2014-10-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors.
J.Med.Chem., 57, 2014
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9ETY
 | | KEAP1 in complex with compound 25 | | 分子名称: | 1,2-ETHANEDIOL, 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile, Kelch-like ECH-associated protein 1, ... | | 著者 | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | 登録日 | 2024-03-27 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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4XNE
 | | Crystal structure of ERK2 in complex with an inhibitor | | 分子名称: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | 登録日 | 2015-01-15 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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9FD6
 | | flavin reductase ThdF in complex with NAD and FAD | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Flavin reductase | | 著者 | Bork, S, Nagel, M.F, Keller, W, Niemann, H.H. | | 登録日 | 2024-05-16 | | 公開日 | 2024-12-25 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | The NADH-dependent flavin reductase ThdF follows an ordered sequential mechanism though crystal structures reveal two FAD molecules in the active site.
J.Biol.Chem., 301, 2024
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4XP2
 | | Crystal structure of ERK2 in complex with an inhibitor | | 分子名称: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | 著者 | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | 登録日 | 2015-01-16 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.748 Å) | | 主引用文献 | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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6VH3
 | | 2.20 A resolution structure of MERS 3CL protease in complex with inhibitor 7j | | 分子名称: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | 著者 | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | 登録日 | 2020-01-09 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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7Z0J
 | | human PEX13 SH3 domain in complex with internal FxxxF motif | | 分子名称: | 1,2-ETHANEDIOL, Peroxisomal membrane protein PEX13 | | 著者 | Gaussmann, S, Zak, K, Kreisz, N, Sattler, M. | | 登録日 | 2022-02-23 | | 公開日 | 2023-03-08 | | 最終更新日 | 2025-09-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Modulation of peroxisomal import by the PEX13 SH3 domain and a proximal FxxxF binding motif.
Nat Commun, 15, 2024
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4W8D
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | 分子名称: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | 登録日 | 2014-08-24 | | 公開日 | 2015-03-18 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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7YSI
 | | Crystal structure of thioredoxin 2 | | 分子名称: | Thiol disulfide reductase thioredoxin, ZINC ION | | 著者 | Chang, Y.J, Park, H.H. | | 登録日 | 2022-08-12 | | 公開日 | 2023-03-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.202 Å) | | 主引用文献 | Comparison of the structure and activity of thioredoxin 2 and thioredoxin 1 from Acinetobacter baumannii.
Iucrj, 10, 2023
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7L9A
 | | Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 | | 分子名称: | BETA-MERCAPTOETHANOL, Bromodomain testis-specific protein, N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide | | 著者 | Sharma, R, Kaur, G, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. | | 登録日 | 2021-01-03 | | 公開日 | 2021-06-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT.
Proc.Natl.Acad.Sci.USA, 118, 2021
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9FAF
 | | Human adenovirus type 36 fiber knob in complex with 4-O,5-N-diacetylneuraminic acid | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Fiber, ... | | 著者 | Strebl, M, Liaci, A.M, Stehle, T. | | 登録日 | 2024-05-10 | | 公開日 | 2025-01-22 | | 最終更新日 | 2025-02-12 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Extended receptor repertoire of an adenovirus associated with human obesity.
Plos Pathog., 21, 2025
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4XG7
 | | Crystal structure of an inhibitor-bound Syk | | 分子名称: | 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol, Tyrosine-protein kinase SYK | | 著者 | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | 登録日 | 2014-12-30 | | 公開日 | 2015-12-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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4XTX
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH | | 分子名称: | 1,2-ETHANEDIOL, 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA | | 著者 | De la Mora-Rey, T, Finzel, B.C. | | 登録日 | 2015-01-24 | | 公開日 | 2015-09-02 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.30010319 Å) | | 主引用文献 | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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9F8B
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 7n | | 分子名称: | (4~{a}~{R},8~{a}~{S})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase, ... | | 著者 | Kuhn, B, Ritter, M, Hornsperger, B, Bell, C, Kocer, B, Rombach, D, Richter, H, Grether, U, Gobbi, L, Kuratli, M, Collin, L, Benz, J. | | 登録日 | 2024-05-06 | | 公開日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
J.Med.Chem., 67, 2024
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