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5X08
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CRYSTAL STRUCTURE OF BROADLY NEUTRALIZING ANTI-HIV-1 ANTIBODY 4E10, MUTANT NPRO, WITH PEPTIDE BOUND
Descriptor:Fab 4E10 Heavy chain, Fab 4E10 Light chain, Envelope glycoprotein gp160, ...
Authors:Caaveiro, J.M.M., Rujas, E., Nieva, J.L., Tsumoto, K.
Deposit date:2017-01-20
Release date:2017-04-05
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Functional Contacts between MPER and the Anti-HIV-1 Broadly Neutralizing Antibody 4E10 Extend into the Core of the Membrane
J. Mol. Biol., 429, 2017
6AF5
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DJ-1 AFTER BACKSOAKING
Descriptor:Protein/nucleic acid deglycase DJ-1, ISATIN, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AF7
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DJ-1 C106S UNBOUND
Descriptor:Protein/nucleic acid deglycase DJ-1, PENTAETHYLENE GLYCOL, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AF9
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DJ-1 WITH ISATIN BOUND (HIGH CONCENTRATION)
Descriptor:Protein/nucleic acid deglycase DJ-1, ISATIN, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFA
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DJ-1 WITH ISATIN (LOW CONCENTRATION)
Descriptor:Protein/nucleic acid deglycase DJ-1, ISATIN, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFB
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DJ-1 C106S INCUBATED WITH ISATIN
Descriptor:Protein/nucleic acid deglycase DJ-1, ISATIN, CHLORIDE ION, ...
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFC
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DJ-1 WITH COMPOUND 4
Descriptor:Protein/nucleic acid deglycase DJ-1, 5-fluoranyl-1~{H}-indole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFD
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DJ-1 WITH COMPOUND 6
Descriptor:Protein/nucleic acid deglycase DJ-1, 7-methyl-1~{H}-indole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFE
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DJ-1 WITH COMPOUND 7
Descriptor:Protein/nucleic acid deglycase DJ-1, 7-(trifluoromethyl)-1~{H}-indole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFF
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DJ-1 WITH COMPOUND 8
Descriptor:Protein/nucleic acid deglycase DJ-1, methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFG
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DJ-1 WITH COMPOUND 9
Descriptor:Protein/nucleic acid deglycase DJ-1, 1-methylindole-2,3-dione
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFH
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DJ-1 WITH COMPOUND 10
Descriptor:Protein/nucleic acid deglycase DJ-1, 1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFI
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DJ-1 WITH COMPOUND 11
Descriptor:Protein/nucleic acid deglycase DJ-1, 1-ethylindole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFJ
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DJ-1 WITH COMPOUND 13
Descriptor:Protein/nucleic acid deglycase DJ-1, butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
6AFL
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DJ-1 WITH COMPOUND 15
Descriptor:Protein/nucleic acid deglycase DJ-1, 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION
Authors:Caaveiro, J.M.M., Tashiro, S., Tsumoto, K.
Deposit date:2018-08-08
Release date:2018-08-29
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
3CPO
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CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE D40N WITH BOUND 2-FLUOROPHENOL
Descriptor:Delta(5)-3-ketosteroid isomerase, 2-fluorophenol
Authors:Caaveiro, J.M.M., Pybus, B., Ringe, D., Petsko, G.
Deposit date:2008-03-31
Release date:2008-09-23
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole
J.Am.Chem.Soc., 130, 2008
3VGN
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CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE D40N FROM PSEUDOMONAS PUTIDA (PKSI) WITH BOUND 3-FLUORO-4-NITROPHENOL
Descriptor:Steroid Delta-isomerase, 3-fluoro-4-nitrophenol
Authors:Caaveiro, J.M.M., Pybus, B., Ringe, D., Petsko, G.A., Sigala, P.A.
Deposit date:2011-08-16
Release date:2012-08-22
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site
Proc.Natl.Acad.Sci.USA, 110, 2013
3VSY
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HIGH-RESOLUTION CRYSTAL STRUCTURE OF WILD-TYPE KSI IN THE APO FORM AT NEUTRAL PH
Descriptor:Steroid Delta-isomerase, SULFATE ION
Authors:Caaveiro, J.M.M., Kobe, A., Tsumoto, K.
Deposit date:2012-05-16
Release date:2013-02-27
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Incorporation of rapid thermodynamic data in fragment-based drug discovery.
J.Med.Chem., 56, 2013
3W9P
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CRYSTAL STRUCTURE OF MONOMERIC FRAC (SECOND CRYSTAL FORM)
Descriptor:Fragaceatoxin C
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2013-04-09
Release date:2014-04-09
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSL
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CRYSTAL STRUCTURE OF FRAC WITH POC BOUND (CRYSTAL FORM I)
Descriptor:Fragaceatoxin C, PHOSPHOCHOLINE, FORMIC ACID, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSN
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CRYSTAL STRUCTURE OF FRAC WITH POC BOUND (CRYSTAL FORM II)
Descriptor:Fragaceatoxin C, PHOSPHOCHOLINE, SULFATE ION, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSO
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CRYSTAL STRUCTURE OF FRAC WITH DHPC BOUND (CRYSTAL FORM I)
Descriptor:Fragaceatoxin C, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, SULFATE ION, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSP
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CRYSTAL STRUCTURE OF FRAC WITH DHPC BOUND (CRYSTAL FORM II)
Descriptor:Fragaceatoxin C, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, SULFATE ION, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSQ
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CRYSTAL STRUCTURE OF FRAC WITH DHPC BOUND (CRYSTAL FORM III)
Descriptor:Fragaceatoxin C, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, PHOSPHOCHOLINE, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
4TSY
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CRYSTAL STRUCTURE OF FRAC WITH LIPIDS
Descriptor:Fragaceatoxin C, 2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium, SULFATE ION, ...
Authors:Caaveiro, J.M.M., Tanaka, K., Tsumoto, K.
Deposit date:2014-06-19
Release date:2015-03-04
Last modified:2016-08-03
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Nat Commun, 6, 2015
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