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8F93
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BU of 8f93 by Molmil
WDR5 covalently modified at Y228 by (R)-2-SF
Descriptor: 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride, CHLORIDE ION, GLYCEROL, ...
Authors:Taunton, J, Craven, G.B, Chen, Y.
Deposit date:2022-11-23
Release date:2023-05-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Direct mapping of ligandable tyrosines and lysines in cells with chiral sulfonyl fluoride probes.
Nat.Chem., 15, 2023
4YHF
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BU of 4yhf by Molmil
Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor
Descriptor: (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Paavilainen, V.O, McFarland, J.M, Taunton, J.
Deposit date:2015-02-27
Release date:2015-05-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Nat.Chem.Biol., 11, 2015
5K9I
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BU of 5k9i by Molmil
Crystal structure of c-SRC in complex with a covalent lysine probe
Descriptor: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Proto-oncogene tyrosine-protein kinase Src
Authors:Wan, X, Ouyang, S, Zhao, Q, Taunton, J.
Deposit date:2016-05-31
Release date:2017-02-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.
J. Am. Chem. Soc., 139, 2017
7FIC
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BU of 7fic by Molmil
Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo
Descriptor: 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A, CHLORIDE ION
Authors:Craven, G.B, Wan, X.B, Taunton, J.
Deposit date:2021-07-31
Release date:2022-06-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Reversible lysine-targeted probes reveal residence time-based kinase selectivity.
Nat.Chem.Biol., 18, 2022
5LZU
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BU of 5lzu by Molmil
Structure of the mammalian ribosomal termination complex with accommodated eRF1
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S12, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.75 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZT
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BU of 5lzt by Molmil
Structure of the mammalian ribosomal termination complex with eRF1 and eRF3.
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 5.8S ribosomal RNA, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.65 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZS
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BU of 5lzs by Molmil
Structure of the mammalian ribosomal elongation complex with aminoacyl-tRNA, eEF1A, and didemnin B
Descriptor: (2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},12~{S},13~{R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxidanylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1-[(2~{S})-2-oxidanylpropanoyl]pyrrolidine-2-carboxamide, 18S ribosomal RNA, 28S ribosomal RNA, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.31 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
4D9T
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BU of 4d9t by Molmil
Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
Descriptor: Ribosomal protein S6 kinase alpha-3, SODIUM ION, methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
Authors:Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J.
Deposit date:2012-01-12
Release date:2012-04-25
Last modified:2012-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Nat.Chem.Biol., 8, 2012
4D9U
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BU of 4d9u by Molmil
Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
Descriptor: Ribosomal protein S6 kinase alpha-3, SODIUM ION, tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
Authors:Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J.
Deposit date:2012-01-12
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Nat.Chem.Biol., 8, 2012
5LZY
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BU of 5lzy by Molmil
Structure of the mammalian rescue complex with Pelota and Hbs1l assembled on a polyadenylated mRNA.
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S12, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-10-23
Method:ELECTRON MICROSCOPY (3.99 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZZ
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BU of 5lzz by Molmil
Structure of the mammalian rescue complex with Pelota and Hbs1l (combined)
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S12, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.47 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZV
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BU of 5lzv by Molmil
Structure of the mammalian ribosomal termination complex with accommodated eRF1(AAQ) and ABCE1.
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 5.8S ribosomal RNA, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.35 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZX
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BU of 5lzx by Molmil
Structure of the mammalian rescue complex with Pelota and Hbs1l assembled on a UGA stop codon.
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S12, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.67 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
5LZW
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BU of 5lzw by Molmil
Structure of the mammalian rescue complex with Pelota and Hbs1l assembled on a truncated mRNA.
Descriptor: 18S ribosomal RNA, 28S ribosomal RNA, 5.8S ribosomal RNA, ...
Authors:Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S.
Deposit date:2016-10-02
Release date:2016-11-30
Last modified:2019-12-11
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
4JG6
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BU of 4jg6 by Molmil
RSK2 CTD bound to 2-cyano-3-(1H-indazol-5-yl)acrylamide
Descriptor: (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide, Ribosomal protein S6 kinase alpha-3, SODIUM ION
Authors:Miller, R.M, Paavilainen, V.O, Krishnan, S, Serafimova, I.M, Taunton, J.
Deposit date:2013-02-28
Release date:2013-04-10
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Electrophilic fragment-based design of reversible covalent kinase inhibitors.
J.Am.Chem.Soc., 135, 2013
4JG7
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BU of 4jg7 by Molmil
Structure of RSK2 CTD bound to 3-(3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)-2-cyanoacrylamide
Descriptor: (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide, Ribosomal protein S6 kinase alpha-3, SODIUM ION
Authors:Miller, R.M, Paavilainen, V.O, Krishnan, S, Serafimova, I.M, Taunton, J.
Deposit date:2013-02-28
Release date:2013-04-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.0002 Å)
Cite:Electrophilic fragment-based design of reversible covalent kinase inhibitors.
J.Am.Chem.Soc., 135, 2013
4JG8
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BU of 4jg8 by Molmil
Structure of RSK2 T493M CTD mutant bound to 2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl)acrylamide
Descriptor: (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-3
Authors:Miller, R.M, Paavilainen, V.O, Krishnan, S, Serafimova, I.M, Taunton, J.
Deposit date:2013-02-28
Release date:2013-04-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.1002 Å)
Cite:Electrophilic fragment-based design of reversible covalent kinase inhibitors.
J.Am.Chem.Soc., 135, 2013
6U09
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BU of 6u09 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
6U98
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BU of 6u98 by Molmil
Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6
Descriptor: 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha, POTASSIUM ION, ...
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U9B
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BU of 6u9b by Molmil
Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58
Descriptor: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-07
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U06
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BU of 6u06 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
6U99
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BU of 6u99 by Molmil
Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58
Descriptor: 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U9A
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BU of 6u9a by Molmil
Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5
Descriptor: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-07
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
4MAO
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BU of 4mao by Molmil
RSK2 T493M C-Terminal Kinase Domain in Complex with RMM58
Descriptor: (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile, Ribosomal protein S6 kinase alpha-3, SODIUM ION
Authors:Miller, R.M, Taunton, J.
Deposit date:2013-08-16
Release date:2014-10-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design of reversible, cysteine-targeted Michael acceptors guided by kinetic and computational analysis.
J.Am.Chem.Soc., 136, 2014
4M8T
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BU of 4m8t by Molmil
RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide
Descriptor: (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide, Ribosomal protein S6 kinase alpha-3, SODIUM ION
Authors:Miller, R.M, Taunton, J.
Deposit date:2013-08-13
Release date:2014-10-22
Last modified:2014-11-26
Method:X-RAY DIFFRACTION (3 Å)
Cite:Covalent docking of large libraries for the discovery of chemical probes.
Nat.Chem.Biol., 10, 2014

 

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