5S7H
 
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010914a | | 分子名称: | 1,2-ETHANEDIOL, 1-azanylpropylideneazanium, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | 著者 | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | 登録日 | 2020-12-11 | | 公開日 | 2021-06-23 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | XChem group deposition
To Be Published
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5S5K
 | | Tubulin-Z2472938267-complex | | 分子名称: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | 登録日 | 2020-11-08 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4AD2
 | | Structure of the GH99 endo-alpha-mannosidase from Bacteroides xylanisolvens in complex with glucose-1,3-isofagomine | | 分子名称: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, GLYCOSYL HYDROLASE FAMILY 71, alpha-D-glucopyranose | | 著者 | Thompson, A.J, Williams, R.J, Hakki, Z, Alonzi, D.S, Wennekes, T, Gloster, T.M, Songsrirote, K, Thomas-Oates, J.E, Wrodnigg, T.M, Spreitz, J, Stuetz, A.E, Butters, T.D, Williams, S.J, Davies, G.J. | | 登録日 | 2011-12-21 | | 公開日 | 2012-02-01 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural and Mechanistic Insight Into N-Glycan Processing by Endo-Alpha-Mannosidase.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7FD6
 | | Crystal structure of SmChiA in complex with 6a | | 分子名称: | 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione, Chitinase A | | 著者 | Xi, J, Qing, Y. | | 登録日 | 2021-07-16 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery of Conformation Constrained Tetracyclic Compounds as potent Chitinase OfChi-h inhibitor with novel binding mode
To Be Published
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5S63
 | | Tubulin-Z2241115980-complex | | 分子名称: | 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | 登録日 | 2020-11-08 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5TRP
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5S4X
 | | Tubulin-Z2856434917-complex | | 分子名称: | 1-(3,4-dimethoxyphenyl)methanamine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | 登録日 | 2020-11-08 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S51
 | | Tubulin-Z1251207602-complex | | 分子名称: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | 登録日 | 2020-11-08 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4AMJ
 | | Turkey beta1 adrenergic receptor with stabilising mutations and bound biased agonist carvedilol | | 分子名称: | (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL, BETA-1 ADRENERGIC RECEPTOR, HEGA-10, ... | | 著者 | Warne, T, Edwards, P.C, Leslie, A.G, Tate, C.G. | | 登録日 | 2012-03-12 | | 公開日 | 2012-05-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal Structures of a Stabilized Beta1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol
Structure, 20, 2012
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5S67
 | | Tubulin-Z1896597864-complex | | 分子名称: | 1-(6-methoxypyridin-2-yl)-N-methylmethanamine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | 登録日 | 2020-11-08 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4QNR
 | | CRYSTAL STRUCTURE OF PSPF(1-265) E108Q MUTANT bound to ATP | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | 著者 | Darbari, V.C, Lawton, E, Lu, D, Burrows, P.C, Wiesler, S, Joly, N, Zhang, N, Zhang, X, Buck, M. | | 登録日 | 2014-06-18 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.539 Å) | | 主引用文献 | Molecular basis of nucleotide-dependent substrate engagement and remodeling by an AAA+ activator.
Nucleic Acids Res., 42, 2014
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5EIS
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | 分子名称: | 1,2-ETHANEDIOL, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | 著者 | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | 登録日 | 2015-10-30 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EIW
 | | DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2 | | 分子名称: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, NS5 methyltransferase, S-ADENOSYLMETHIONINE | | 著者 | Barral, K, Bricogne, G, Sharff, A. | | 登録日 | 2015-10-30 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.611 Å) | | 主引用文献 | Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
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2VT4
 | | TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND CYANOPINDOLOL | | 分子名称: | BETA1 ADRENERGIC RECEPTOR, Cyanopindolol, DECANE, ... | | 著者 | Warne, A, Serrano-Vega, M.J, Baker, J.G, Moukhametzianov, R, Edwards, P.C, Henderson, R, Leslie, A.G.W, Tate, C.G, Schertler, G.F.X. | | 登録日 | 2008-05-09 | | 公開日 | 2008-06-24 | | 最終更新日 | 2025-07-16 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure of a Beta1-Adrenergic G-Protein-Coupled Receptor.
Nature, 454, 2008
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5ELZ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | 著者 | Mottaghi, K, Hughes, S.J, Tempel, W, Hong, B, Park, H, Structural Genomics Consortium (SGC) | | 登録日 | 2015-11-05 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product.
Acs Infect Dis., 2, 2016
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4ZTQ
 | | Human Aurora A catalytic domain bound to FK932 | | 分子名称: | (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one, (4S)-2-METHYL-2,4-PENTANEDIOL, Aurora kinase A | | 著者 | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | 登録日 | 2015-05-14 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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2W15
 | | High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding | | 分子名称: | (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE, GLYCEROL, ZINC ION, ... | | 著者 | Lingott, T.J, Schleberger, C, Gutierrez, J.M, Merfort, I. | | 登録日 | 2008-10-14 | | 公開日 | 2009-06-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | High-Resolution Crystal Structure of the Snake Venom Metalloproteinase Bap1 Complexed with a Peptidomimetic: Insight Into Inhibitor Binding.
Biochemistry, 48, 2009
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4QLQ
 | | yCP in complex with tripeptidic epoxyketone inhibitor 8 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | | 著者 | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | | 登録日 | 2014-06-13 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
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1UO6
 | | PORCINE PANCREATIC ELASTASE/Xe-COMPLEX | | 分子名称: | CHLORIDE ION, ELASTASE 1, GLYCEROL, ... | | 著者 | Mueller-Dieckmann, C, Polentarutti, M, Djinovic-Carugo, K, Panjikar, S, Tucker, P.A, Weiss, M.S. | | 登録日 | 2003-09-16 | | 公開日 | 2003-10-14 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | On the Routine Use of Soft X-Rays in Macromolecular Crystallography. Part II. Data-Collection Wavelength and Scaling Models
Acta Crystallogr.,Sect.D, 60, 2004
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5PO2
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10132a | | 分子名称: | 1,2-ETHANEDIOL, 5-hydroxy-1,3-dihydro-2H-indol-2-one, Bromodomain-containing protein 1, ... | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5POI
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11016a | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-methylpyrimidine-2-carboxamide, ... | | 著者 | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | 登録日 | 2017-02-07 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.365 Å) | | 主引用文献 | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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3S0O
 | | CDK2 in complex with inhibitor RC-1-138 | | 分子名称: | Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2011-05-13 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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4AGI
 | | Crystal Structure of Fucose binding lectin from Aspergillus Fumigatus (AFL) in complex with seleno fucoside. | | 分子名称: | FUCOSE-SPECIFIC LECTIN FLEA, methyl 1-seleno-alpha-L-fucopyranoside | | 著者 | Houser, J, Komarek, J, Kostlanova, N, Lahmann, M, Cioci, G, Varrot, A, Imberty, A, Wimmerova, M. | | 登録日 | 2012-01-30 | | 公開日 | 2013-02-06 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A Soluble Fucose-Specific Lectin from Aspergillus Fumigatus Conidia - Structure, Specificity and Possible Role in Fungal Pathogenicity.
Plos One, 8, 2013
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1UOM
 | | The Structure of Estrogen Receptor in Complex with a Selective and Potent Tetrahydroisochiolin Ligand. | | 分子名称: | 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL, ESTROGEN RECEPTOR | | 著者 | Stark, W, Bischoff, S.F, Buhl, T, Fournier, B, Halleux, C, Kallen, J, Keller, H, Renaud, J. | | 登録日 | 2003-04-11 | | 公開日 | 2003-07-03 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Estrogen Receptor Modulators: Identification and Structure-Activity Relationships of Potent Eralpha-Selective Tetrahydroisoquinoline Ligands
J.Med.Chem., 46, 2003
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2VTS
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | 分子名称: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | 登録日 | 2008-05-15 | | 公開日 | 2008-08-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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