1Q83
 
 | | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | | 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: | 2024-10-30 | | 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
 | | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Proc.Natl.Acad.Sci.Usa, 101, 2004
|
|
3WD4
 | | Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | | Descriptor: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, 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: | 2024-10-30 | | 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
|
|
3WD2
 | | Serratia marcescens Chitinase B complexed with azide inhibitor | | Descriptor: | Chitinase B, DITHIANE DIOL, 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: | 2024-10-16 | | 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
|
|
3WD1
 | | Serratia marcescens Chitinase B complexed with syn-triazole inhibitor | | Descriptor: | Chitinase B, GLYCEROL, N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide, ... | | 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: | 2024-10-09 | | 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
|
|
3WD3
 | | Serratia marcescens Chitinase B complexed with azide 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: | 2024-10-09 | | 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
|
|
3WD0
 | | Serratia marcescens Chitinase B, tetragonal form | | Descriptor: | Chitinase B, DITHIANE DIOL, 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: | 2024-10-30 | | 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
|
|
4DBM
 | | Aplysia californica-AChBP in complex with triazole 18 | | Descriptor: | (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, 2-acetamido-2-deoxy-beta-D-glucopyranose, Soluble acetylcholine receptor, ... | | Authors: | Nemecz, A, Yamauchi, J.G, Kim, C. | | Deposit date: | 2012-01-16 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | 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
|
|
6E69
 | | Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments | | Descriptor: | 2-(fluorosulfonyl)benzene-1-sulfonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wolan, D.W, Woehl, J.L, Kitamura, S. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6UQD
 | |
8SD4
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 7 | | Descriptor: | (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Kadam, R.U, Zhu, X, Wilson, I.A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8SD2
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 4 | | Descriptor: | (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kadam, R.U, Zhu, X.Y, Wilson, I.A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
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
|
|
4FI8
 | | 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: | 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride, Transthyretin | | Authors: | Connelly, S, Grimster, N, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2012-06-08 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | 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
|
|
4FI7
 | | 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: | 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride, Transthyretin | | Authors: | Connelly, S, Grimster, N, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2012-06-08 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | 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
|
|
4FI6
 | | Kinetic Stabilization of transthyretin through covalent modification of K15 by 3-(5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl)-benzenesulfonamide | | Descriptor: | 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride, Transthyretin | | Authors: | Connelly, S, Grimster, N, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2012-06-08 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | 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
|
|
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: | 2023-10-04 | | 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
 | | 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: | 2023-10-04 | | 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
|
|
4YDM
 | | 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: | 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol, Transthyretin | | Authors: | Connelly, S, Bradbury, N.C. | | Deposit date: | 2015-02-22 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | 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
 | | 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: | 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol, 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate, Transthyretin | | Authors: | Connelly, S, Bradbury, N.C. | | Deposit date: | 2015-02-22 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | 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
|
|
8VQQ
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-19 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VQM
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6R prime | | Descriptor: | (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VQL
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6S prime | | Descriptor: | (S~1~S,3S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VQN
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6R | | Descriptor: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
5EHN
 | | mAChE-syn TZ2PA5 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-28 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | 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
|
|
