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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2P09
| Structural Insights into the Evolution of a Non-Biological Protein | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, PENTAETHYLENE GLYCOL, ... | Authors: | Smith, M, Rosenow, M, Wang, M, Allen, J.P, Szostak, J.W, Chaput, J.C. | Deposit date: | 2007-02-28 | Release date: | 2007-06-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural insights into the evolution of a non-biological protein: importance of surface residues in protein fold optimization. PLoS ONE, 2, 2007
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2P05
| Structural Insights into the Evolution of a Non-Biological Protein | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, PENTAETHYLENE GLYCOL, ... | Authors: | Smith, M, Rosenow, M, Wang, M, Allen, J.P, Szostak, J.W, Chaput, J.C. | Deposit date: | 2007-02-28 | Release date: | 2007-06-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural insights into the evolution of a non-biological protein: importance of surface residues in protein fold optimization. PLoS ONE, 2, 2007
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3M1O
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9BWT
| human sodium chloride cotransporter NCC S344E in the phosphorylation state and in complex with hydrochlorothiazide | Descriptor: | 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, ADENOSINE-5'-TRIPHOSPHATE, Solute carrier family 12 member 3 | Authors: | Cao, E.H, Zhao, Y.X. | Deposit date: | 2024-05-21 | Release date: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases. Nat Commun, 15, 2024
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8VPP
| Phosphorylated human NCC in complex with chlorthalidone | Descriptor: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide, Solute carrier family 12 member 3 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2024-01-16 | Release date: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases. Nat Commun, 15, 2024
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8VPN
| Phosphorylated human NCC in complex with indapamide | Descriptor: | 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide, ADENOSINE-5'-TRIPHOSPHATE, Solute carrier family 12 member 3 | Authors: | Zhao, Y.X, Cao, E.H. | Deposit date: | 2024-01-16 | Release date: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural bases for Na + -Cl - cotransporter inhibition by thiazide diuretic drugs and activation by kinases. Nat Commun, 15, 2024
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3Q96
| B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | Deposit date: | 2011-01-07 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors. J.Med.Chem., 54, 2011
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3IPB
| Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (11 carbon linker). | Descriptor: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin | Authors: | Kolstoe, S.E, Wood, S.P, Pepys, M.B. | Deposit date: | 2009-08-17 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Trapping of palindromic ligands within native transthyretin prevents amyloid formation. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IPE
| Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (7 carbon linker). | Descriptor: | 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin | Authors: | Kolstoe, S.E, Wood, S.P, Pepys, M.B. | Deposit date: | 2009-08-17 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Trapping of palindromic ligands within native transthyretin prevents amyloid formation. Proc.Natl.Acad.Sci.USA, 107, 2010
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5VNS
| M.tb Antigen 85C Acyl-Enzyme Intermediate with Tetrahydrolipstatin | Descriptor: | (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID, (4S)-2-METHYL-2,4-PENTANEDIOL, Diacylglycerol acyltransferase/mycolyltransferase Ag85C, ... | Authors: | Goins, C.M, Ronning, D.R. | Deposit date: | 2017-05-01 | Release date: | 2018-01-24 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mycolyltransferase fromMycobacterium tuberculosisin covalent complex with tetrahydrolipstatin provides insights into antigen 85 catalysis. J. Biol. Chem., 293, 2018
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7POT
| PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide | Descriptor: | N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode. J.Med.Chem., 64, 2021
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7POR
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7POS
| PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide | Descriptor: | 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode. J.Med.Chem., 64, 2021
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7POP
| PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide | Descriptor: | 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.491 Å) | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode. J.Med.Chem., 64, 2021
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