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4W9O
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BU of 4w9o by Molmil
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F.
登録日2014-08-27
公開日2014-12-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Angew.Chem.Int.Ed.Engl., 54, 2015
4W9P
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The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F.
登録日2014-08-27
公開日2014-12-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Angew.Chem.Int.Ed.Engl., 54, 2015
4W9Q
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The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F.
登録日2014-08-27
公開日2014-12-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Angew.Chem.Int.Ed.Engl., 54, 2015
7R0L
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Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
著者Meyners, C, Hausch, F.
登録日2022-02-02
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Binding pocket stabilization by high-throughput screening of yeast display libraries.
Front Mol Biosci, 9, 2022
5OBK
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The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Pomplun, S, Sippel, C, Haehle, A, Bracher, A, Hausch, F.
登録日2017-06-28
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins.
J. Med. Chem., 61, 2018
8PJ8
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FKBP51FK1 F67E/K60Orn (i, i+7) in complex with SAFit1
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Charalampidou, A, Hausch, F.
登録日2023-06-23
公開日2024-03-06
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets.
Acs Cent.Sci., 10, 2024
8PJA
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FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Charalampidou, A, Hausch, F.
登録日2023-06-23
公開日2024-03-06
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets.
Acs Cent.Sci., 10, 2024
8CHP
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The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHR
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BU of 8chr by Molmil
The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHK
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Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Peptidyl-prolyl cis-trans isomerase FKBP1A
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHI
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Human FKBP12 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase FKBP1A
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHQ
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The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHL
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Human FKBP12 in complex with (1S,5S,6R)-9-((3,5-dichlorophenyl)sulfonyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,9-diazabicyclo[4.2.1]nonan-2-one
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, CADMIUM ION, DIMETHYL SULFOXIDE, ...
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHN
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BU of 8chn by Molmil
The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHM
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Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, CADMIUM ION, CHLORIDE ION, ...
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
8CHJ
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Human FKBP12 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
6SAF
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The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
著者Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F.
登録日2019-07-16
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.
J.Med.Chem., 63, 2020
8PC2
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SelDeg51 in complex with FKBP51FK1 domain and pVHL:EloB:EloC
分子名称: Elongin-B, Elongin-C, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Meyners, C, Walz, M, Geiger, T.M, Hausch, F.
登録日2023-06-09
公開日2023-11-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery of a Potent Proteolysis Targeting Chimera Enables Targeting the Scaffolding Functions of FK506-Binding Protein 51 (FKBP51).
Angew.Chem.Int.Ed.Engl., 63, 2024
8PDF
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FKBP12 in complex with PROTAC 6a2
分子名称: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP1A
著者Meyners, C, Walz, M, Geiger, T.M, Hausch, F.
登録日2023-06-12
公開日2023-11-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Discovery of a Potent Proteolysis Targeting Chimera Enables Targeting the Scaffolding Functions of FK506-Binding Protein 51 (FKBP51).
Angew.Chem.Int.Ed.Engl., 63, 2024
4TW6
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The Fk1 domain of FKBP51 in complex with iFit1
分子名称: (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5, ...
著者Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F.
登録日2014-06-30
公開日2014-11-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
4TW8
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The Fk1-Fk2 domains of FKBP52 in complex with iFit-FL
分子名称: 2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid, Peptidyl-prolyl cis-trans isomerase FKBP4
著者Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F.
登録日2014-06-30
公開日2014-11-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.003 Å)
主引用文献Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
4TW7
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The Fk1 domain of FKBP51 in complex with iFit4
分子名称: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F.
登録日2014-06-30
公開日2014-11-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
8R5K
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The Fk1 domain of FKBP51 in complex with Antascomicine B
分子名称: Antascomicine B, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Voll, M.A, Bracher, A, Hausch, F.
登録日2023-11-16
公開日2024-05-08
実験手法X-RAY DIFFRACTION (0.89 Å)
主引用文献Antascomicin B stabilizes FKBP51-Akt1 complexes as a molecular glue.
Bioorg.Med.Chem.Lett., 104, 2024
3TC5
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Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives
分子名称: (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate, HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
著者Graeber, M, Janczyk, W, Sperl, B, Elumalai, N, Kozany, C, Hausch, F, Holak, T.A, Berg, T.
登録日2011-08-08
公開日2011-08-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Selective targeting of disease-relevant protein binding domains by o-phosphorylated natural product derivatives.
Acs Chem.Biol., 6, 2011
8PPZ
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Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR
分子名称: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, CALCIUM ION, ...
著者Meyners, C, Deutscher, R.C.E, Hausch, F.
登録日2023-07-10
公開日2023-08-09
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR
Chemrxiv, 2023

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