3TFB
 
 | | Transthyretin natural mutant A25T | | Descriptor: | Transthyretin | | Authors: | Azevedo, E.P.C, Pereira, H.M, Garratt, R.C, Kelly, J.W, Foguel, D, Palhano, F.L. | | Deposit date: | 2011-08-15 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Dissecting the Structure, Thermodynamic Stability, and Aggregation Properties of the A25T Transthyretin (A25T-TTR) Variant Involved in Leptomeningeal Amyloidosis: Identifying Protein Partners That Co-Aggregate during A25T-TTR Fibrillogenesis in Cerebrospinal Fluid.
Biochemistry, 50, 2011
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3TCT
 | | Structure of wild-type TTR in complex with tafamidis | | Descriptor: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid, Transthyretin | | Authors: | Connelly, S, Kelly, J.W, Wilson, I.A. | | Deposit date: | 2011-08-09 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.
Proc.Natl.Acad.Sci.USA, 109, 2012
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8FO3
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8FO4
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8FO5
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5HZQ
 | | Crystal structure of cellular retinoic acid binding protein 2 (CRABP2)-aryl fluorosulfate covalent conjugate | | Descriptor: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate, Cellular retinoic acid-binding protein 2, GLYCEROL | | Authors: | Chen, W, Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2016-02-02 | | Release date: | 2016-06-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Arylfluorosulfates Inactivate Intracellular Lipid Binding Protein(s) through Chemoselective SuFEx Reaction with a Binding Site Tyr Residue.
J.Am.Chem.Soc., 138, 2016
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6MG4
 | | Structure of full-length human lambda-6A light chain JTO | | Descriptor: | JTO light chain | | Authors: | Morgan, G.J, Yan, N.L, Mortenson, D.E, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2018-09-12 | | Release date: | 2019-04-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Stabilization of amyloidogenic immunoglobulin light chains by small molecules.
Proc.Natl.Acad.Sci.USA, 116, 2019
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1PTZ
 | | Crystal structure of the human CU, Zn Superoxide Dismutase, Familial Amyotrophic Lateral Sclerosis (FALS) Mutant H43R | | Descriptor: | COPPER (I) ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ... | | Authors: | DiDonato, M, Craig, L, Huff, M.E, Thayer, M.M, Cardoso, R.M.F, Kassmann, C.J, Lo, T.P, Bruns, C.K, Powers, E.T, Kelly, J.W, Getzoff, E.D, Tainer, J.A. | | Deposit date: | 2003-06-23 | | Release date: | 2003-09-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ALS Mutants of Human Superoxide Dismutase Form Fibrous Aggregates Via Framework Destabilization
J.Mol.Biol., 332, 2003
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6MG5
 | | Structure of full-length human lambda-6A light chain JTO in complex with coumarin 1 | | Descriptor: | 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one, Light chain JTO, PHOSPHATE ION | | Authors: | Morgan, G.J, Yan, N.L, Mortenson, D.E, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2018-09-12 | | Release date: | 2019-04-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Stabilization of amyloidogenic immunoglobulin light chains by small molecules.
Proc.Natl.Acad.Sci.USA, 116, 2019
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9AX2
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 2-(1-methyl-3-oxo-5-(2-phenylpropoxy)isoindolin-2-yl)ethyl (3-(1H-imidazol-4-yl)benzyl)carbamate | | Descriptor: | 2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | Authors: | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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9AX3
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 4-(3-ethyl-3-phenylpyrrolidin-1-yl)-1,6-dimethylpyridin-2(1H)-one | | Descriptor: | 4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | Authors: | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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9AWY
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 3-(2-(4-(3-ethyl-3-phenylpyrrolidin-1-yl)-6-methyl-2-oxopyridin-1(2H)-yl)ethyl)-8-(imidazo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decan-2-one | | Descriptor: | 3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | Authors: | Lederberg, O.L, Kelly, J.W, Yan, N.L, Wilson, I.A, Stanfield, R.L. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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9AWX
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 1-(1-(imidazo[1,5-a]pyrazin-8-yl)azetidin-3-yl)-3-(2-(6-methyl-4-(3-methyl-3-phenylpyrrolidin-1-yl)-2-oxopyridin-1(2H)-yl)ethyl)urea | | Descriptor: | H9 Immunoglobulin Light Chain, N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea, PHOSPHATE ION | | Authors: | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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9AX1
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 2-(6-methyl-2-oxo-4-(2-phenylpropoxy)pyridin-1(2H)-yl)ethyl (3-(1H-imidazol-4-yl)benzyl)carbamate | | Descriptor: | 2-{6-methyl-2-oxo-4-[(2S)-2-phenylpropoxy]pyridin-1(2H)-yl}ethyl {[(3P)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | Authors: | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2024-03-05 | | Release date: | 2024-12-18 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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8U52
 | | Co-crystal structure of human transthyretin conjugated to the stilbene substructure derived from reaction with the fluorogenic covalent kinetic stabilizer A2 | | Descriptor: | S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate, Transthyretin | | Authors: | Yan, N.L, Nugroho, K, Kline, G.M, Basanta, B, Lander, G.C, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2023-09-11 | | Release date: | 2025-03-05 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The conformational landscape of human transthyretin revealed by cryo-EM.
Nat.Struct.Mol.Biol., 32, 2025
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5UEH
 | | Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate | | Descriptor: | 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid, GLYCEROL, Glutathione S-transferase omega-1, ... | | Authors: | Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2017-01-02 | | Release date: | 2018-01-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
J. Am. Chem. Soc., 140, 2018
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5UI4
 | | Structure of NME1 covalently conjugated to imidazole fluorosulfate | | Descriptor: | 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate, Nucleoside diphosphate kinase A | | Authors: | Mortenson, D.E, Brighty, G.J, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2017-01-12 | | Release date: | 2018-01-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
J. Am. Chem. Soc., 140, 2018
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6W4Y
 | | Structure of full-length human lambda-6A light chain JTO in complex with hydantoin stabilizer | | Descriptor: | 2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanamide, GLYCEROL, JTO light chain, ... | | Authors: | Yan, N.L, Morgan, G.J, Kelly, J.W. | | Deposit date: | 2020-03-11 | | Release date: | 2020-07-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural basis for the stabilization of amyloidogenic immunoglobulin light chains by hydantoins.
Bioorg.Med.Chem.Lett., 30, 2020
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8VE0
 | | Human transthyretin covalently modified with A2-derived stilbene in the compressed conformation | | Descriptor: | 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid, Transthyretin | | Authors: | Basanta, B, Nugroho, K, Yan, N, Kline, G.M, Tsai, F.J, Wu, M, Kelly, J.W, Lander, G.C. | | Deposit date: | 2023-12-18 | | Release date: | 2024-01-31 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The conformational landscape of human transthyretin revealed by cryo-EM.
Nat.Struct.Mol.Biol., 32, 2025
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1Y7V
 | | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol B epoxide | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, ... | | Authors: | Premkumar, L, Sawkar, A.R, Boldin-Adamsky, S, Toker, L, Silman, I, Kelly, J.W, Futerman, A.H, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2004-12-10 | | Release date: | 2005-04-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol-B-epoxide. Implications for Gaucher disease.
J.Biol.Chem., 280, 2005
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1ZCN
 | | human Pin1 Ng mutant | | Descriptor: | PENTAETHYLENE GLYCOL, PHOSPHATE ION, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Jager, M, Zhang, Y, Nguyen, H, Dendel, G, Bowman, M.E, Gruebele, M, Noel, J.P, Kelly, J.W. | | Deposit date: | 2005-04-12 | | Release date: | 2006-06-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-function-folding relationship in a WW domain.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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1BM7
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1BMZ
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8VE3
 | | Unliganded human transthyretin in the compressed conformation | | Descriptor: | Transthyretin | | Authors: | Basanta, B, Nugroho, K, Yan, N, Kline, G.M, Tsai, F.J, Wu, M, Kelly, J.W, Lander, G.C. | | Deposit date: | 2023-12-18 | | Release date: | 2024-06-05 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The conformational landscape of human transthyretin revealed by cryo-EM.
Nat.Struct.Mol.Biol., 32, 2025
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8VE1
 | | Human transthyretin covalently modified with A2-derived stilbene in the canonical conformation | | Descriptor: | 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid, Transthyretin | | Authors: | Basanta, B, Nugroho, K, Yan, N, Kline, G.M, Tsai, F.J, Wu, M, Kelly, J.W, Lander, G.C. | | Deposit date: | 2023-12-18 | | Release date: | 2024-06-05 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The conformational landscape of human transthyretin revealed by cryo-EM.
Nat.Struct.Mol.Biol., 32, 2025
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