1NWE
| Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid | Descriptor: | N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S.K. | Deposit date: | 2003-02-06 | Release date: | 2003-05-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering J.Am.Chem.Soc., 125, 2003
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1NME
| Structure of Casp-3 with tethered salicylate | Descriptor: | 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | Deposit date: | 2003-01-09 | Release date: | 2003-03-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
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1NMS
| Caspase-3 tethered to irreversible inhibitor | Descriptor: | 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID, Caspase-3 | Authors: | 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. | Deposit date: | 2003-01-10 | Release date: | 2003-03-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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 | Descriptor: | 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | Authors: | 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. | Deposit date: | 2003-01-10 | Release date: | 2003-03-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
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1NWL
| Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic | Descriptor: | 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID, MAGNESIUM ION, protein-tyrosine phosphatase, ... | Authors: | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S. | Deposit date: | 2003-02-06 | Release date: | 2003-04-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering J.Am.Chem.Soc., 125, 2003
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1F4B
| CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE | Descriptor: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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 | Descriptor: | GLYCEROL, N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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 | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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 | Descriptor: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4D
| CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE C146S, L143C COVALENTLY MODIFIED AT C143 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 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 | Descriptor: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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3PWY
| Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | Authors: | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | Deposit date: | 2010-12-09 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | 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 | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | 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. | Deposit date: | 2004-04-28 | Release date: | 2004-07-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B Nat.Struct.Mol.Biol., 11, 2004
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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. | Descriptor: | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide, serine/threonine kinase 6 | Authors: | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | Deposit date: | 2008-06-22 | Release date: | 2009-05-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | New fragment-based drug discovery To be Published
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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. | Descriptor: | 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 | Authors: | Elling, R.A, Yang, W, Erlanson, D.A, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | Deposit date: | 2008-06-22 | Release date: | 2009-05-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | New fragment-based drug discovery To be Published
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1CW9
| DNA DECAMER WITH AN ENGINEERED CROSSLINK IN THE MINOR GROOVE | Descriptor: | 5'-D(*CP*CP*AP*GP*(G47)P*CP*CP*TP*GP*G)-3', CALCIUM ION | Authors: | van Aalten, D.M.F, Erlanson, D.A, Verdine, G.L, Joshua-Tor, L. | Deposit date: | 1999-08-26 | Release date: | 1999-10-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A structural snapshot of base-pair opening in DNA. Proc.Natl.Acad.Sci.USA, 96, 1999
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3QC4
| PDK1 in complex with DFG-OUT inhibitor xxx | Descriptor: | 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 | Authors: | Arndt, J.W. | Deposit date: | 2011-01-15 | Release date: | 2011-04-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg.Med.Chem.Lett., 21, 2011
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6P8X
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6P8Z
| Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor | Descriptor: | 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ... | Authors: | Mohr, C. | Deposit date: | 2019-06-08 | Release date: | 2019-08-28 | Last modified: | 2019-10-02 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C. Acs Med.Chem.Lett., 10, 2019
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6P8W
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6P8Y
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6NZM
| Brutons tyrosine kinase in complex with compound 50. | Descriptor: | 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 | Authors: | Marcotte, D.J. | Deposit date: | 2019-02-14 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 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. | Descriptor: | 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide, serine/threonine kinase 6 | Authors: | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | Deposit date: | 2008-06-22 | Release date: | 2009-05-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | New fragment-based drug discovery To be Published
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1T4J
| Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | Deposit date: | 2004-04-29 | Release date: | 2004-07-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B Nat.Struct.Mol.Biol., 11, 2004
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1T49
| Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | Authors: | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | Deposit date: | 2004-04-28 | Release date: | 2004-07-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B. Nat.Struct.Mol.Biol., 11, 2004
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