1F4D
 
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE C146S, L143C COVALENTLY MODIFIED AT C143 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | | 分子名称: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4B
 | | CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE | | 分子名称: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4F
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 | | 分子名称: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4G
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-876 | | 分子名称: | GLYCEROL, N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID, SULFATE ION, ... | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4C
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | | 分子名称: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4E
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH TOSYL-D-PROLINE | | 分子名称: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE, ... | | 著者 | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | 登録日 | 2000-06-07 | | 公開日 | 2000-06-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1NME
 | | Structure of Casp-3 with tethered salicylate | | 分子名称: | 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | | 著者 | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | | 登録日 | 2003-01-09 | | 公開日 | 2003-03-11 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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1NMS
 | | Caspase-3 tethered to irreversible inhibitor | | 分子名称: | 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Caspase-3 | | 著者 | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W.L, Choong, I.C, Flanagan, W.M, Lee, D, O'Brian, T. | | 登録日 | 2003-01-10 | | 公開日 | 2003-03-11 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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1NMQ
 | | Extendend Tethering: In Situ Assembly of Inhibitors | | 分子名称: | 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | | 著者 | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | | 登録日 | 2003-01-10 | | 公開日 | 2003-03-11 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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1NWE
 | | Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid | | 分子名称: | N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | 著者 | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S.K. | | 登録日 | 2003-02-06 | | 公開日 | 2003-05-06 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
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1NWL
 | | Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic | | 分子名称: | 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID, MAGNESIUM ION, protein-tyrosine phosphatase, ... | | 著者 | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S. | | 登録日 | 2003-02-06 | | 公開日 | 2003-04-01 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
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3PWY
 | | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | | 著者 | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | | 登録日 | 2010-12-09 | | 公開日 | 2011-04-20 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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1T48
 | | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | | 分子名称: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE, Protein-tyrosine phosphatase, non-receptor type 1 | | 著者 | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Erlanson, D.A, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | | 登録日 | 2004-04-28 | | 公開日 | 2004-07-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
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1CW9
 | | DNA DECAMER WITH AN ENGINEERED CROSSLINK IN THE MINOR GROOVE | | 分子名称: | 5'-D(*CP*CP*AP*GP*(G47)P*CP*CP*TP*GP*G)-3', CALCIUM ION | | 著者 | van Aalten, D.M.F, Erlanson, D.A, Verdine, G.L, Joshua-Tor, L. | | 登録日 | 1999-08-26 | | 公開日 | 1999-10-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | A structural snapshot of base-pair opening in DNA.
Proc.Natl.Acad.Sci.USA, 96, 1999
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3DJ7
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 130. | | 分子名称: | 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6 | | 著者 | Elling, R.A, Yang, W, Erlanson, D.A, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | 登録日 | 2008-06-22 | | 公開日 | 2009-05-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | New fragment-based drug discovery
To be Published
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3DJ6
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823. | | 分子名称: | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide, serine/threonine kinase 6 | | 著者 | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | 登録日 | 2008-06-22 | | 公開日 | 2009-05-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | New fragment-based drug discovery
To be Published
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3QC4
 | | PDK1 in complex with DFG-OUT inhibitor xxx | | 分子名称: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | 著者 | Arndt, J.W. | | 登録日 | 2011-01-15 | | 公開日 | 2011-04-20 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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6NZM
 | | Brutons tyrosine kinase in complex with compound 50. | | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | | 著者 | Marcotte, D.J. | | 登録日 | 2019-02-14 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
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3DJ5
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 290. | | 分子名称: | 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide, serine/threonine kinase 6 | | 著者 | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | 登録日 | 2008-06-22 | | 公開日 | 2009-05-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | New fragment-based drug discovery
To be Published
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6P8Z
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6P8W
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6P8Y
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6P8X
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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