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PDB: 97 件
7AWF
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The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
分子名称: (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F.
登録日2020-11-07
公開日2021-04-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Angew.Chem.Int.Ed.Engl., 60, 2021
6TX9
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CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH HYDANTOIN
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, SODIUM ION, imidazolidine-2,4-dione
著者Fiegen, D, Draxler, S.W.
登録日2020-01-13
公開日2020-05-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
7B9Z
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)
分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-12-15
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
4DRI
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BU of 4dri by Molmil
Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, Serine/threonine-protein kinase mTOR
著者Maerz, A.M, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin.
Mol.Cell.Biol., 33, 2013
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
分子名称: 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
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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
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
7ETT
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BU of 7ett by Molmil
The FK1 domain of FKBP51 in complex with peptide-inhibitor hit QFPFV
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, peptide-inhibitor hit
著者Han, J.T, Zhu, Y.C, Pan, D.B, Xue, H.X, Wang, S, Liu, H.X, He, Y.X, Yao, X.J.
登録日2021-05-14
公開日2022-02-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography.
Comput Struct Biotechnol J, 19, 2021
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
分子名称: 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
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
9EU6
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BU of 9eu6 by Molmil
The FK1 domain of FKBP51 in complex with SAFit-analog 23j
分子名称: (1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Buffa, V, Hausch, F.
登録日2024-03-27
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
8CCC
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BU of 8ccc by Molmil
The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)propanoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)propanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F.
登録日2023-01-27
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
J.Med.Chem., 66, 2023
3O5E
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Fk1 domain of FKBP51, crystal form VI
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bracher, A, Kozany, C, Thost, A.-K, Hausch, F.
登録日2010-07-28
公開日2011-06-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
3O5M
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BU of 3o5m by Molmil
Fk1 domain mutant A19T of FKBP51, crystal form II
分子名称: GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bracher, A, Kozany, C, Thost, A.-K, Hausch, F.
登録日2010-07-28
公開日2011-06-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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
3O5F
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Fk1 domain of FKBP51, crystal form VII
分子名称: CARBONATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bracher, A, Kozany, C, Thost, A.-K, Hausch, F.
登録日2010-07-28
公開日2011-06-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
5DIV
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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
分子名称: (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F.
登録日2015-09-01
公開日2016-03-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
7A6X
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56
分子名称: (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
8CCB
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BU of 8ccb by Molmil
The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-(5-chlorothiophen-2-yl)-2-cyclohexylacetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F.
登録日2023-01-27
公開日2023-04-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
J.Med.Chem., 66, 2023
3O5J
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Fk1 domain of FKBP51, crystal form III
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bracher, A, Kozany, C, Thost, A.-K, Hausch, F.
登録日2010-07-28
公開日2011-06-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
8CCH
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BU of 8cch by Molmil
The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-cyclohexyl-2-(thiophen-2-yl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
分子名称: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F.
登録日2023-01-27
公開日2023-04-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
J.Med.Chem., 66, 2023
9EU9
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BU of 9eu9 by Molmil
The FK1 domain of FKBP51 in complex with SAFit-analog 15i
分子名称: (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Buffa, V, Hausch, F.
登録日2024-03-27
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Chemmedchem, 2024
3O5I
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Fk1 domain of FKBP51, crystal form II
分子名称: ACETATE ION, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bracher, A, Kozany, C, Thost, A.-K, Hausch, F.
登録日2010-07-28
公開日2011-06-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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
分子名称: 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
著者Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F.
登録日2012-02-17
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
7A6W
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Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z)
分子名称: (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F.
登録日2020-08-27
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
5OMP
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Human FKBP5 protein
分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, SULFATE ION
著者Kumar, R, Moche, M, Winblad, B, Pavlov, P.
登録日2017-08-01
公開日2017-11-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.
Sci Rep, 7, 2017

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