4DRQ
 
 | | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Wang, Y, Hoogeland, B, Bracher, A, Hausch, F, Schneider, S. | | Deposit date: | 2012-02-17 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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8CHI
 | | 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 | | Descriptor: | (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 | | Authors: | Meyners, C, Purder, P.L, Hausch, F. | | Deposit date: | 2023-02-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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8BA6
 | | Structure of the FK1 domain of the FKBP51 G64S variant 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 | | Descriptor: | (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 | | Authors: | Meyners, C, Hausch, F. | | Deposit date: | 2022-10-11 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Binding pocket stabilization by high-throughput screening of yeast display libraries.
Front Mol Biosci, 9, 2022
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8BAJ
 | | Structure of the FK1 domain of the FKBP51 G64S variant 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 | | Descriptor: | (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 | | Authors: | Meyners, C, Hausch, F. | | Deposit date: | 2022-10-11 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Binding pocket stabilization by high-throughput screening of yeast display libraries.
Front Mol Biosci, 9, 2022
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7A6W
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z) | | Descriptor: | (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 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-08-27 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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3O5E
 | | Fk1 domain of FKBP51, crystal form VI | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5L
 | | Fk1 domain mutant A19T of FKBP51, crystal form I | | Descriptor: | PENTAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5Q
 | | Fk1 domain mutant A19T of FKBP51, crystal form IV, in presence of DMSO | | Descriptor: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5I
 | | Fk1 domain of FKBP51, crystal form II | | Descriptor: | ACETATE ION, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5R
 | | Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51 | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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7AWX
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 | | Descriptor: | Macrocyclic SAFit analogue 55, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-11-09 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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4JFK
 | | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
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7APS
 | | The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid | | Descriptor: | (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | | Deposit date: | 2020-10-19 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
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4JFM
 | | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate | | Descriptor: | 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
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4JFL
 | | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one | | Descriptor: | 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
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4JFI
 | | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione | | Descriptor: | 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
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7B9Z
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) | | Descriptor: | 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 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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4JFJ
 | | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Wang, Y, Kirschner, A, Fabian, A, Gopalakrishnan, R, Kress, C, Hoogeland, B, Koch, U, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
J.Med.Chem., 56, 2013
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4LAX
 | | Crystal Structure Analysis of FKBP52, Complex with FK506 | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge.
J.Mol.Biol., 425, 2013
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3O5F
 | | Fk1 domain of FKBP51, crystal form VII | | Descriptor: | CARBONATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5M
 | | Fk1 domain mutant A19T of FKBP51, crystal form II | | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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4LAV
 | | Crystal Structure Analysis of FKBP52, Crystal Form II | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP4, SULFATE ION | | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge.
J.Mol.Biol., 425, 2013
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3O5D
 | | Crystal structure of a fragment of FKBP51 comprising the Fk1 and Fk2 domains | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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3O5K
 | | Fk1 domain of FKBP51, crystal form VIII | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bracher, A, Kozany, C, Thost, A.-K, Hausch, F. | | Deposit date: | 2010-07-28 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90.
Acta Crystallogr.,Sect.D, 67, 2011
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4LAY
 | | Crystal Structure Analysis of FKBP52, Complex with I63 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP4, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Bracher, A, Kozany, C, Haehle, A, Wild, P, Zacharias, M, Hausch, F. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structures of the Free and Ligand-Bound FK1-FK2 Domain Segment of FKBP52 Reveal a Flexible Inter-Domain Hinge.
J.Mol.Biol., 425, 2013
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