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1Q83
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CRYSTAL STRUCTURE OF THE MOUSE ACETYLCHOLINESTERASE-TZ2PA6 SYN COMPLEX
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, BETA-L-FUCOSE, ...
Authors:Bourne, Y., Kolb, H.C., Radic, Z., Sharpless, K.B., Taylor, P., Marchot, P.
Deposit date:2003-08-20
Release date:2004-02-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Proc.Natl.Acad.Sci.Usa, 101, 2004
1Q84
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CRYSTAL STRUCTURE OF THE MOUSE ACETYLCHOLINESTERASE-TZ2PA6 ANTI COMPLEX
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, HEXAETHYLENE GLYCOL, ...
Authors:Bourne, Y., Kolb, H.C., Radic, Z., Sharpless, K.B., Taylor, P., Marchot, P.
Deposit date:2003-08-20
Release date:2004-02-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Proc.Natl.Acad.Sci.Usa, 101, 2004
3WD0
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SERRATIA MARCESCENS CHITINASE B, TETRAGONAL FORM
Descriptor:Chitinase B, GLYCEROL, SULFATE ION, ...
Authors:Hirose, T., Maita, N., Gouda, H., Koseki, J., Yamamoto, T., Sugawara, A., Nakano, H., Hirono, S., Shiomi, K., Watanabe, T., Taniguchi, H., Sharpless, K.B., Omura, S., Sunazuka, T.
Deposit date:2013-06-06
Release date:2013-09-18
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
3WD1
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SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH SYN-TRIAZOLE INHIBITOR
Descriptor:Chitinase B, GLYCEROL, SULFATE ION, ...
Authors:Hirose, T., Maita, N., Gouda, H., Koseki, J., Yamamoto, T., Sugawara, A., Nakano, H., Hirono, S., Shiomi, K., Watanabe, T., Taniguchi, H., Sharpless, K.B., Omura, S., Sunazuka, T.
Deposit date:2013-06-06
Release date:2013-09-18
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
3WD2
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SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH AZIDE INHIBITOR
Descriptor:Chitinase B, [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide, GLYCEROL, ...
Authors:Hirose, T., Maita, N., Gouda, H., Koseki, J., Yamamoto, T., Sugawara, A., Nakano, H., Hirono, S., Shiomi, K., Watanabe, T., Taniguchi, H., Sharpless, K.B., Omura, S., Sunazuka, T.
Deposit date:2013-06-06
Release date:2013-09-18
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
3WD3
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SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH AZIDE INHIBITOR
Descriptor:Chitinase B, [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide, GLYCEROL, ...
Authors:Hirose, T., Maita, N., Gouda, H., Koseki, J., Yamamoto, T., Sugawara, A., Nakano, H., Hirono, S., Shiomi, K., Watanabe, T., Taniguchi, H., Sharpless, K.B., Omura, S., Sunazuka, T.
Deposit date:2013-06-06
Release date:2013-09-18
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
3WD4
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SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH AZIDE INHIBITOR AND QUINOLINE COMPOUND
Descriptor:Chitinase B, GLYCEROL, SULFATE ION, ...
Authors:Hirose, T., Maita, N., Gouda, H., Koseki, J., Yamamoto, T., Sugawara, A., Nakano, H., Hirono, S., Shiomi, K., Watanabe, T., Taniguchi, H., Sharpless, K.B., Omura, S., Sunazuka, T.
Deposit date:2013-06-06
Release date:2013-09-18
Last modified:2013-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
4DBM
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APLYSIA CALIFORNICA-ACHBP IN COMPLEX WITH TRIAZOLE 18
Descriptor:Soluble acetylcholine receptor, N-ACETYL-D-GLUCOSAMINE, (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane, ...
Authors:Nemecz, A., Yamauchi, J.G., Kim, C.
Deposit date:2012-01-16
Release date:2012-03-21
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Generation of candidate ligands for nicotinic acetylcholine receptors via in situ click chemistry with a soluble acetylcholine binding protein template.
J.Am.Chem.Soc., 134, 2012
4FI6
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KINETIC STABILIZATION OF TRANSTHYRETIN THROUGH COVALENT MODIFICATION OF K15 BY 3-(5-(3,5-DICHLOROPHENYL)-1,3,4-OXADIAZOL-2-YL)-BENZENESULFONAMIDE
Descriptor:Transthyretin, 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Authors:Connelly, S., Grimster, N., Wilson, I.A., Kelly, J.W.
Deposit date:2012-06-08
Release date:2013-02-20
Last modified:2014-01-29
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate.
J.Am.Chem.Soc., 135, 2013
4FI7
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KINETIC STABILIZATION OF TRANSTHYRETIN THROUGH COVALENT MODIFICATION OF K15 BY 3-(5-(3,5-DICHLORO-4-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-BENZENESULFONAMIDE
Descriptor:Transthyretin, 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Authors:Connelly, S., Grimster, N., Wilson, I.A., Kelly, J.W.
Deposit date:2012-06-08
Release date:2013-02-20
Last modified:2014-01-29
Method:X-RAY DIFFRACTION (1.402 Å)
Cite:Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate.
J.Am.Chem.Soc., 135, 2013
4FI8
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KINETIC STABILIZATION OF TRANSTHYRETIN THROUGH COVALENT MODIFICATION OF K15 BY 4-BROMO-3-(5-(3,5-DICHLORO-4-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YL)-BENZENESULFONAMIDE
Descriptor:Transthyretin, 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Authors:Connelly, S., Grimster, N., Wilson, I.A., Kelly, J.W.
Deposit date:2012-06-08
Release date:2013-02-20
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate.
J.Am.Chem.Soc., 135, 2013
4YDM
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HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN BOUND TO LIGAND AND CONJUGATES OF 3-(5-(3,5-DICHLORO-4-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YL)PHENYL FLUOROSULFATE
Descriptor:Transthyretin, 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
Authors:Connelly, S., Bradbury, N.C.
Deposit date:2015-02-22
Release date:2015-07-15
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans.
J.Am.Chem.Soc., 137, 2015
4YDN
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HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN BOUND TO LIGAND AND CONJUGATES OF 4-(5-(3,5-DICHLORO-4-HYDROXYPHENYL)-1,3,4-OXADIAZOL-2-YL)PHENYL FLUOROSULFATE
Descriptor:Transthyretin, 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate, 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
Authors:Connelly, S., Bradbury, N.C.
Deposit date:2015-02-22
Release date:2015-07-15
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans.
J.Am.Chem.Soc., 137, 2015
5EHN
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MACHE-SYN TZ2PA5 COMPLEX
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-28
Release date:2016-01-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5EHQ
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MACHE-ANTI TZ2PA5 COMPLEX
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-28
Release date:2016-01-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5EHZ
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MACHE-SYN TZ2PA5 COMPLEX FROM AN EQUIMOLAR MIXTURE OF THE SYN/ANTI ISOMERS
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-29
Release date:2016-01-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5EIA
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MACHE-ANTI TZ2PA5 COMPLEX FROM A 1:6 MIXTURE OF THE SYN/ANTI ISOMERS
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, 6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-29
Release date:2016-01-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5EIE
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MACHE-TZ2 COMPLEX
Descriptor:Acetylcholinesterase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-29
Release date:2016-01-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5EIH
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MACHE-TZ2/PA5 COMPLEX
Descriptor:Acetylcholinesterase, ~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine, 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine, ...
Authors:Bourne, Y., Marchot, P.
Deposit date:2015-10-29
Release date:2016-01-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
5HZQ
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CRYSTAL STRUCTURE OF CELLULAR RETINOIC ACID BINDING PROTEIN 2 (CRABP2)-ARYL FLUOROSULFATE COVALENT CONJUGATE
Descriptor:Cellular retinoic acid-binding protein 2, 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate, 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:2017-09-27
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
5UEH
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STRUCTURE OF GSTO1 COVALENTLY CONJUGATED TO QUINOLINIC ACID FLUOROSULFATE
Descriptor:Glutathione S-transferase omega-1, 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid, SULFATE ION, ...
Authors:Mortenson, D.E., Wilson, I.A., Kelly, J.W.
Deposit date:2017-01-02
Release date:2018-01-17
Last modified:2018-01-24
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
5UI4
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STRUCTURE OF NME1 COVALENTLY CONJUGATED TO IMIDAZOLE FLUOROSULFATE
Descriptor:Nucleoside diphosphate kinase A, 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
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:2018-01-24
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