5BRW
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![BU of 5brw by Molmil](/molmil-images/mine/5brw) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | ACETATE ION, Carbonic anhydrase 2, SULFATE ION, ... | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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5BRU
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![BU of 5bru by Molmil](/molmil-images/mine/5bru) | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | Descriptor: | Carbonic anhydrase 2, SULFATE ION, ZINC ION, ... | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | Deposit date: | 2015-06-01 | Release date: | 2015-06-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
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1Z9S
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![BU of 1z9s by Molmil](/molmil-images/mine/1z9s) | Crystal Structure of the native chaperone:subunit:subunit Caf1M:Caf1:Caf1 complex | Descriptor: | Chaperone protein Caf1M, F1 capsule antigen | Authors: | Zavialov, A.V, Tischenko, V.M, Fooks, L.J, Brandsdal, B.O, Aqvist, J, Zav'yalov, V.P, Macintyre, S, Knight, S.D. | Deposit date: | 2005-04-04 | Release date: | 2005-06-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Resolving the energy paradox of chaperone/usher-mediated fibre assembly Biochem.J., 389, 2005
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5E46
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![BU of 5e46 by Molmil](/molmil-images/mine/5e46) | |
5E9Z
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![BU of 5e9z by Molmil](/molmil-images/mine/5e9z) | Cytochrome P450 BM3 mutant M11 | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, FE (II) ION, ... | Authors: | Capoferri, L, Leth, R, ter Haar, E, Mohanty, A.K, Grootenhuis, D.J, Vottero, E, Commandeur, J.N.M, Vermeulen, N.P.E, Jorgensen, F.S, Olsen, L, Geerke, D.P. | Deposit date: | 2015-10-15 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations. Proteins, 84, 2016
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5E4B
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![BU of 5e4b by Molmil](/molmil-images/mine/5e4b) | |
4J2P
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![BU of 4j2p by Molmil](/molmil-images/mine/4j2p) | |
1MAW
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![BU of 1maw by Molmil](/molmil-images/mine/1maw) | Crystal Structure of Tryptophanyl-tRNA Synthetase Complexed with ATP in an Open Conformation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, TRYPTOPHAN-TRNA LIGASE | Authors: | Retailleau, P, Huang, X, Yin, Y, Hu, M, Weinreb, V, Vachette, P, Vonrhein, C, Bricogne, G, Roversi, P, Ilyin, V, Carter Jr, C.W. | Deposit date: | 2002-08-02 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Interconversion of ATP binding and conformational free energies by tryptophanyl-tRNA synthetase: structures of ATP bound to open and closed, pre-transition-state conformations. J.Mol.Biol., 325, 2003
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1LOE
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![BU of 1loe by Molmil](/molmil-images/mine/1loe) | |
1M83
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![BU of 1m83 by Molmil](/molmil-images/mine/1m83) | Crystal Structure of Tryptophanyl-tRNA Synthetase Complexed with ATP in a Closed, Pre-transition State Conformation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Retailleau, P, Huang, X, Yin, Y, Hu, M, Weinreb, V, Vachette, P, Vonrhein, C, Bricogne, G, Roversi, P, Ilyin, V, Carter Jr, C.W. | Deposit date: | 2002-07-24 | Release date: | 2002-12-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Interconversion of ATP binding and conformational free energies by tryptophanyl-tRNA synthetase: structures of ATP bound to open and closed, pre-transition-state conformations. J.Mol.Biol., 325, 2003
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1MAU
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![BU of 1mau by Molmil](/molmil-images/mine/1mau) | Crystal structure of Tryptophanyl-tRNA Synthetase Complexed with ATP and Tryptophanamide in a Pre-Transition state Conformation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, GLYCEROL, ... | Authors: | Retailleau, P, Huang, X, Yin, Y, Hu, M, Weinreb, V, Vachette, P, Vonrhein, C, Bricogne, G, Roversi, P, Ilyin, V, Carter Jr, C.W. | Deposit date: | 2002-08-02 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interconversion of ATP binding and conformational free energies by tryptophanyl-tRNA synthetase: structures of ATP bound to open and closed, pre-transition-state conformations. J.Mol.Biol., 325, 2003
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1MB2
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![BU of 1mb2 by Molmil](/molmil-images/mine/1mb2) | Crystal Structure of Tryptophanyl-tRNA Synthetase Complexed with Tryptophan in an Open Conformation | Descriptor: | TRYPTOPHAN, TRYPTOPHAN-TRNA LIGASE | Authors: | Retailleau, P, Huang, X, Yin, Y, Hu, M, Weinreb, V, Vachette, P, Vonrhein, C, Bricogne, G, Roversi, P, Ilyin, V, Carter Jr, C.W. | Deposit date: | 2002-08-02 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Interconversion of ATP binding and conformational free energies by tryptophanyl-tRNA synthetase: structures of ATP bound to open and closed, pre-transition-state conformations. J.Mol.Biol., 325, 2003
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2JOK
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![BU of 2jok by Molmil](/molmil-images/mine/2jok) | NMR structure of the catalytic domain of guanine nucleotide exchange factor BopE from Burkholderia pseudomallei | Descriptor: | Putative G-nucleotide exchange factor | Authors: | Wu, H, Upadhyay, A, Williams, C, Galyov, E.E, van den Elsen, J.M.H, Bagby, S. | Deposit date: | 2007-03-14 | Release date: | 2007-09-18 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | The guanine-nucleotide-exchange factor BopE from Burkholderia pseudomallei adopts a compact version of the Salmonella SopE/SopE2 fold and undergoes a closed-to-open conformational change upon interaction with Cdc42 Biochem.J., 411, 2008
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8TU6
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![BU of 8tu6 by Molmil](/molmil-images/mine/8tu6) | CryoEM structure of PI3Kalpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Valverde, R, Shi, H, Holliday, M. | Deposit date: | 2023-08-15 | Release date: | 2023-11-15 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSB
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![BU of 8tsb by Molmil](/molmil-images/mine/8tsb) | Human PI3K p85alpha/p110alpha bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSA
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![BU of 8tsa by Molmil](/molmil-images/mine/8tsa) | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS8
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![BU of 8ts8 by Molmil](/molmil-images/mine/8ts8) | p85alpha/p110alpha heterodimer H1047R mutant | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSD
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![BU of 8tsd by Molmil](/molmil-images/mine/8tsd) | Human PI3K p85alpha/p110alpha bound to RLY-2608 | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS7
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![BU of 8ts7 by Molmil](/molmil-images/mine/8ts7) | Human PI3K p85alpha/p110alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TS9
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![BU of 8ts9 by Molmil](/molmil-images/mine/8ts9) | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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8TSC
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![BU of 8tsc by Molmil](/molmil-images/mine/8tsc) | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.62 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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5C26
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![BU of 5c26 by Molmil](/molmil-images/mine/5c26) | Crystal structure of SYK in complex with compound 1 | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | Authors: | Han, S, Chang, J. | Deposit date: | 2015-06-15 | Release date: | 2015-10-07 | Last modified: | 2016-02-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP). Chemmedchem, 11, 2016
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4V73
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![BU of 4v73 by Molmil](/molmil-images/mine/4v73) | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in hybrid pre-translocation state (pre5a) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | Deposit date: | 2013-10-14 | Release date: | 2014-07-09 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (15 Å) | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome. Nat.Struct.Mol.Biol., 20, 2013
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4V71
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![BU of 4v71 by Molmil](/molmil-images/mine/4v71) | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in intermediate pre-translocation state (pre2) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | Deposit date: | 2013-10-14 | Release date: | 2014-07-09 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome. Nat.Struct.Mol.Biol., 20, 2013
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4V76
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![BU of 4v76 by Molmil](/molmil-images/mine/4v76) | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in intermediate post-translocation state (post2a) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | Deposit date: | 2013-10-14 | Release date: | 2014-07-09 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (17 Å) | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome. Nat.Struct.Mol.Biol., 20, 2013
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