4JXI
| Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184 | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, BROMIDE ION, GLYCEROL, ... | Authors: | Kuzin, A, Smith, M.D, Richter, F, Lew, S, Seetharaman, R, Bryan, C, Lech, Z, Kiss, G, Moretti, R, Maglaqui, M, Xiao, R, Kohan, E, Smith, M, Everett, J.K, Nguyen, R, Pande, V, Hilvert, D, Kornhaber, G, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-03-28 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184 To be Published
|
|
8CUR
| Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid | Descriptor: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid, Cyclin-dependent kinase 2 | Authors: | Tripathi, S.M, Tambo, C.S, Kiss, G, Rubin, S.M. | Deposit date: | 2022-05-17 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Biolayer Interferometry Assay for Cyclin-Dependent Kinase-Cyclin Association Reveals Diverse Effects of Cdk2 Inhibitors on Cyclin Binding Kinetics. Acs Chem.Biol., 18, 2023
|
|
3UYC
| Designed protein KE59 R8_2/7A | Descriptor: | Kemp eliminase KE59 R8_2/7A, PHOSPHATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-06 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UXD
| Designed protein KE59 R1 7/10H with dichlorobenzotriazole (DBT) | Descriptor: | 5,7-dichloro-1H-benzotriazole, Kemp eliminase KE59 R1 7/10H, PHOSPHATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-05 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UXA
| Designed protein KE59 R1 7/10H | Descriptor: | Kemp eliminase KE59 R1 7/10H, PHOSPHATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-05 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UY7
| Designed protein KE59 R1 7/10H with G130S mutation | Descriptor: | Kemp eliminase KE59 R1 7/10H, SODIUM ION, SULFATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-06 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UZ5
| Designed protein KE59 R13 3/11H | Descriptor: | 5,7-dichloro-1H-benzotriazole, Kemp eliminase KE59 R13 3/11H, PHOSPHATE ION, ... | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-07 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UZJ
| Designed protein KE59 R13 3/11H with benzotriazole | Descriptor: | 1H-benzotriazole, Kemp eliminase KE59 R13 3/11H, PHOSPHATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-07 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UY8
| Designed protein KE59 R5_11/5F | Descriptor: | Kemp eliminase KE59 R5_11/5F, SULFATE ION | Authors: | Khersonsky, O, Kiss, G, Roethlisberger, D, Dym, O, Albeck, S, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2011-12-06 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3Q2D
| Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution | Descriptor: | 5-nitro-1H-benzotriazole, Deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Murphy, P, Dym, O, Albeck, S, Kiss, G, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-12-20 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
|
|
8ERA
| RMC-5552 in complex with mTORC1 and FKBP12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-01-25 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
8ER6
| FKBP12-FRB in Complex with Compound 11 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
8ER7
| FKBP12-FRB in Complex with Compound 12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
|
|
3I1C
| |
5D3U
| Crystal structure of the 5-selective H176F mutant of Cytochrome TxtE | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | Deposit date: | 2015-08-06 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models. Nat.Chem., 8, 2016
|
|
3U26
| Crystal Structure of Engineered Protein. Northeast Structural Genomics Consortium Target OR48 | Descriptor: | PF00702 domain protein | Authors: | Seetharaman, J, Lew, S, Nivon, L, Baker, D, Bjelic, S, Ciccosanti, C, Sahdev, S, Xiao, R, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-30 | Release date: | 2011-11-23 | Last modified: | 2022-03-02 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Computational design of enone-binding proteins with catalytic activity for the Morita-Baylis-Hillman reaction. Acs Chem.Biol., 8, 2013
|
|
5D40
| Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | Deposit date: | 2015-08-06 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models. Nat.Chem., 8, 2016
|
|
3U13
| Crystal Structure of de Novo design of cystein esterase ECH13 at the resolution 1.6A, Northeast Structural Genomics Consortium Target OR51 | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Kuzin, A, Su, M, Seetharaman, J, Sahdev, S, Xiao, R, Kohan, E, Richter, F, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-29 | Release date: | 2011-11-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Computational design of catalytic dyads and oxyanion holes for ester hydrolysis. J.Am.Chem.Soc., 134, 2012
|
|
3UAK
| Crystal Structure of De Novo designed cysteine esterase ECH14, Northeast Structural Genomics Consortium Target OR54 | Descriptor: | De Novo designed cysteine esterase ECH14 | Authors: | Kuzin, A, Su, M, Seetharaman, J, Sahdev, S, Xiao, R, Ciccosanti, C, Richter, F, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-10-21 | Release date: | 2011-12-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.232 Å) | Cite: | Computational design of catalytic dyads and oxyanion holes for ester hydrolysis. J.Am.Chem.Soc., 134, 2012
|
|
3U1O
| THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast Structural Genomics Consortium Target OR49 | Descriptor: | De Novo design cysteine esterase ECH19, SODIUM ION, SULFATE ION | Authors: | Kuzin, A, Su, M, Lew, S, Forouhar, F, Seetharaman, J, Daya, P, Xiao, R, Ciccosanti, C, Richter, F, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-30 | Release date: | 2011-10-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.494 Å) | Cite: | Computational design of catalytic dyads and oxyanion holes for ester hydrolysis. J.Am.Chem.Soc., 134, 2012
|
|
3U1V
| X-ray Structure of De Novo design cysteine esterase FR29, Northeast Structural Genomics Consortium Target OR52 | Descriptor: | De Novo design cysteine esterase FR29 | Authors: | Kuzin, A, Su, M, Vorobiev, S.M, Seetharaman, J, Patel, D, Xiao, R, Ciccosanti, C, Richter, F, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-30 | Release date: | 2011-12-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.797 Å) | Cite: | Computational design of catalytic dyads and oxyanion holes for ester hydrolysis. J.Am.Chem.Soc., 134, 2012
|
|
3UW6
| Crystal Structure of Engineered Protein, Northeast Structural Genomics Consortium Target OR120 | Descriptor: | Alanine racemase | Authors: | Seetharaman, J, Lew, S, Nivon, L, Baker, D, Bjelic, S, Ciccosanti, C, Sahdev, S, Xiao, R, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-11-30 | Release date: | 2012-02-08 | Last modified: | 2022-03-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Computational design of enone-binding proteins with catalytic activity for the Morita-Baylis-Hillman reaction. Acs Chem.Biol., 8, 2013
|
|
3NQ8
| Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R4 8/5A | Descriptor: | BENZAMIDINE, NITRATE ION, deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-06-29 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
|
|
3O2L
| |
3NPV
| Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution | Descriptor: | deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-06-29 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
|
|