7R0L
 
 | | Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1 | | Descriptor: | 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, ... | | Authors: | Meyners, C, Hausch, F. | | Deposit date: | 2022-02-02 | | 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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8PJ8
 | | FKBP51FK1 F67E/K60Orn (i, i+7) in complex with SAFit1 | | Descriptor: | 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 | | Authors: | Meyners, C, Charalampidou, A, Hausch, F. | | Deposit date: | 2023-06-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets.
Acs Cent.Sci., 10, 2024
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8PJA
 | | FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1 | | Descriptor: | 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 | | Authors: | Meyners, C, Charalampidou, A, Hausch, F. | | Deposit date: | 2023-06-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets.
Acs Cent.Sci., 10, 2024
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8PDF
 | | FKBP12 in complex with PROTAC 6a2 | | Descriptor: | (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 | | Authors: | Meyners, C, Walz, M, Geiger, T.M, Hausch, F. | | Deposit date: | 2023-06-12 | | Release date: | 2023-11-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | 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
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8PC2
 | | SelDeg51 in complex with FKBP51FK1 domain and pVHL:EloB:EloC | | Descriptor: | Elongin-B, Elongin-C, Peptidyl-prolyl cis-trans isomerase FKBP5, ... | | Authors: | Meyners, C, Walz, M, Geiger, T.M, Hausch, F. | | Deposit date: | 2023-06-09 | | Release date: | 2023-11-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 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
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8PPZ
 | | Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR | | Descriptor: | (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, ... | | Authors: | Meyners, C, Deutscher, R.C.E, Hausch, F. | | Deposit date: | 2023-07-10 | | Release date: | 2023-08-09 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR
Chemrxiv, 2023
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9EUE
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23a | | Descriptor: | (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUA
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23d | | Descriptor: | (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUD
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23c | | Descriptor: | (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.022 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EY4
 | | The FK1 domain of FKBP51 in complex with (3S,11S)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxamide | | Descriptor: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Krajczy, P, Hausch, F. | | Deposit date: | 2024-04-09 | | Release date: | 2024-06-12 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding Proteins.
Chemistry, 30, 2024
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9EY3
 | | The FK1 domain of FKBP51 in complex with (3S,11S,11aS)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxylic acid | | Descriptor: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Krajczy, P, Hausch, F. | | Deposit date: | 2024-04-09 | | Release date: | 2024-06-12 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding Proteins.
Chemistry, 30, 2024
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9EUB
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 24e | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EU6
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23j | | Descriptor: | (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 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EU7
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15b | | Descriptor: | (2-methyl-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 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EU8
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15h | | Descriptor: | (4-methyl-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 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUC
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 23b | | Descriptor: | (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EU9
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15i | | Descriptor: | (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 | | Authors: | Meyners, C, Buffa, V, Hausch, F. | | Deposit date: | 2024-03-27 | | Release date: | 2024-06-12 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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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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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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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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8CHP
 | | 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 | | Descriptor: | (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 | | 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 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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8CHR
 | | 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 | | Descriptor: | (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 | | 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 (1.1 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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8CHN
 | | 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 | | Descriptor: | (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 | | 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 (0.99 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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8CHL
 | | 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 | | Descriptor: | (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, ... | | 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 (1.4 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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8CHQ
 | | 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 | | 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, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 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 (1.01 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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