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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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3I1C
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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
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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
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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
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3O2L
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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
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3NQ2
 | | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R2 3/5G | | Descriptor: | IMIDAZOLE, 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 (2.02 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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3NR0
 | | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R6 6/10A | | 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: | 2010-06-30 | | 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
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3NYZ
 | | Crystal Structure of Kemp Elimination Catalyst 1A53-2 | | Descriptor: | Indole-3-glycerol phosphate synthase, SULFATE ION | | Authors: | Lee, T.M, Privett, H.K, Kaiser, J.T, Mayo, S.L. | | Deposit date: | 2010-07-15 | | Release date: | 2011-06-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.514 Å) | | Cite: | Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3NYD
 | | Crystal Structure of Kemp Eliminase HG-2 Complexed with Transition State Analog 5-Nitro Benzotriazole | | Descriptor: | 5-nitro-1H-benzotriazole, ACETATE ION, Endo-1,4-beta-xylanase, ... | | Authors: | Lee, T.M, Privett, H.K, Kaiser, J.T, Mayo, S.L. | | Deposit date: | 2010-07-14 | | Release date: | 2011-06-29 | | Last modified: | 2012-04-25 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Iterative approach to computational enzyme design.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3NPX
 | | 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 (1.79 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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3NPU
 | | 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 (2.25 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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