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4TW8
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BU of 4tw8 by Molmil
The Fk1-Fk2 domains of FKBP52 in complex with iFit-FL
Descriptor: 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
Authors: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.
Deposit date:2014-06-30
Release date:2014-11-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.003 Å)
Cite:Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
4TW6
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BU of 4tw6 by Molmil
The Fk1 domain of FKBP51 in complex with iFit1
Descriptor: (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, ...
Authors: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.
Deposit date:2014-06-30
Release date:2014-11-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
4TW7
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BU of 4tw7 by Molmil
The Fk1 domain of FKBP51 in complex with iFit4
Descriptor: (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
Authors: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.
Deposit date:2014-06-30
Release date:2014-11-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
5DIV
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BU of 5div by Molmil
The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide
Descriptor: (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5
Authors:Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F.
Deposit date:2015-09-01
Release date:2016-03-23
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
5DIU
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BU of 5diu by Molmil
The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
Authors:Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F.
Deposit date:2015-09-01
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
4DRO
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BU of 4dro by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Authors:Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
Deposit date:2012-02-17
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRK
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BU of 4drk by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Authors:Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
Deposit date:2012-02-17
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRM
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BU of 4drm by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Authors:Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
Deposit date:2012-02-17
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRN
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BU of 4drn by Molmil
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Authors:Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
Deposit date:2012-02-17
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.069 Å)
Cite:Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
4DRP
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BU of 4drp by Molmil
Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Authors:Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
Deposit date:2012-02-17
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012

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