6PCT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pct by Molmil](/molmil-images/mine/6pct) | E. coli 50S ribosome bound to compound 41q | Descriptor: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-18 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
6PC6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pc6 by Molmil](/molmil-images/mine/6pc6) | E. coli 50S ribosome bound to compound 47 | Descriptor: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-16 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
6PCH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pch by Molmil](/molmil-images/mine/6pch) | E. coli 50S ribosome bound to compound 21 | Descriptor: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-17 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
6PC7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pc7 by Molmil](/molmil-images/mine/6pc7) | E. coli 50S ribosome bound to compound 46 | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-16 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
6PC8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pc8 by Molmil](/molmil-images/mine/6pc8) | E. coli 50S ribosome bound to compound 40q | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-16 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
1TY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ty2 by Molmil](/molmil-images/mine/1ty2) | Crystal structure of the streptococcal pyrogenic exotoxin J (SPE-J) | Descriptor: | ZINC ION, putative exotoxin (superantigen) | Authors: | Baker, H.M, Proft, T, Webb, P.D, Arcus, V.L, Fraser, J.D, Baker, E.N. | Deposit date: | 2004-07-07 | Release date: | 2004-08-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic and mutational data show that the streptococcal pyrogenic exotoxin j can use a common binding surface for T-cell receptor binding and dimerization J.Biol.Chem., 279, 2004
|
|
1TY0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ty0 by Molmil](/molmil-images/mine/1ty0) | Crystal structure of the streptococcal pyrogenic exotoxin J (SPE-J) | Descriptor: | putative exotoxin (superantigen) | Authors: | Baker, H.M, Proft, T, Webb, P.D, Arcus, V.L, Fraser, J.D, Baker, E.N. | Deposit date: | 2004-07-06 | Release date: | 2004-08-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystallographic and mutational data show that the streptococcal pyrogenic exotoxin j can use a common binding surface for T-cell receptor binding and dimerization J.Biol.Chem., 279, 2004
|
|
6X3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3c by Molmil](/molmil-images/mine/6x3c) | Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F1037 (47) | Descriptor: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Chaires, H.A, Fraser, J.S. | Deposit date: | 2020-05-21 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
6X3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3j by Molmil](/molmil-images/mine/6x3j) | Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F0224 (46) | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Chaires, H.A, Fraser, J.S. | Deposit date: | 2020-05-21 | Release date: | 2020-11-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
|
|
5F6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f6m by Molmil](/molmil-images/mine/5f6m) | Isotropic Trypsin Model for Comparison of Diffuse Scattering | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Van Benschoten, A.H, Wall, M.E, Fraser, J.S. | Deposit date: | 2015-12-06 | Release date: | 2016-01-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Measuring and modeling diffuse scattering in protein X-ray crystallography. Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
8TSB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8TSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8TSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8TS7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8TSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6OB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ob5 by Molmil](/molmil-images/mine/6ob5) | Computationally-designed, modular sense/response system (S3-2D) | Descriptor: | Ankyrin Repeat Domain (AR), S3-2D variant, FARNESYL DIPHOSPHATE, ... | Authors: | Thompson, M.C, Glasgow, A.A, Huang, Y.M, Fraser, J.S, Kortemme, T. | Deposit date: | 2019-03-19 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.208 Å) | Cite: | Computational design of a modular protein sense-response system. Science, 366, 2019
|
|
8TS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
8TS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
4KJL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kjl by Molmil](/molmil-images/mine/4kjl) | Room Temperature N23PPS148A DHFR | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | Deposit date: | 2013-05-03 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography. Nat.Methods, 10, 2013
|
|
4KJJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kjj by Molmil](/molmil-images/mine/4kjj) | Cryogenic WT DHFR | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | Deposit date: | 2013-05-03 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography. Nat.Methods, 10, 2013
|
|
4KJK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kjk by Molmil](/molmil-images/mine/4kjk) | Room Temperature WT DHFR | Descriptor: | CALCIUM ION, Dihydrofolate reductase, FOLIC ACID, ... | Authors: | van den Bedem, H, Bhabha, G, Yang, K, Wright, P.E, Fraser, J.S. | Deposit date: | 2013-05-03 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.351 Å) | Cite: | Automated identification of functional dynamic contact networks from X-ray crystallography. Nat.Methods, 10, 2013
|
|
6W90
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w90 by Molmil](/molmil-images/mine/6w90) | De novo designed NTF2 fold protein NT-9 | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, NTF2 fold protein loop-helix-loop design NT-9 | Authors: | Thompson, M.C, Pan, X, Liu, L, Fraser, J.S, Kortemme, T. | Deposit date: | 2020-03-21 | Release date: | 2020-08-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Expanding the space of protein geometries by computational design of de novo fold families. Science, 369, 2020
|
|
8SH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sh8 by Molmil](/molmil-images/mine/8sh8) | Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form) | Descriptor: | Papain-like protease nsp3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Correy, G.J, Fraser, J.S. | Deposit date: | 2023-04-13 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form) To Be Published
|
|
8SH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sh6 by Molmil](/molmil-images/mine/8sh6) | |
8FOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8for by Molmil](/molmil-images/mine/8for) | |