4DRI
| Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, Serine/threonine-protein kinase mTOR | Authors: | Maerz, A.M, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Large FK506-Binding Proteins Shape the Pharmacology of Rapamycin. Mol.Cell.Biol., 33, 2013
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4DRM
| 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
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8BJE
| A structure of the truncated LpMIP with bound inhibitor JK236. | Descriptor: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, GLYCEROL, Peptidyl-prolyl cis-trans isomerase | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | Deposit date: | 2022-11-04 | Release date: | 2023-09-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding. Int.J.Biol.Macromol., 252, 2023
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4W9P
| 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 | Descriptor: | (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 | Authors: | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | Deposit date: | 2014-08-27 | Release date: | 2014-12-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs). Angew.Chem.Int.Ed.Engl., 54, 2015
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3UF8
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5HKG
| Total chemical synthesis, refolding and crystallographic structure of a fully active immunophilin: calstabin 2 (FKBP12.6). | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | Authors: | Sirigu, S, Huet, T, Bacchi, M, Jullian, M, Fould, B, Ferry, G, Vuillard, L, Chavas, L, Puget, K, Nosjean, O, Boutin, J.A. | Deposit date: | 2016-01-14 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Total chemical synthesis, refolding, and crystallographic structure of fully active immunophilin calstabin 2 (FKBP12.6). Protein Sci., 25, 2016
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4DRK
| 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
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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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7ETT
| The FK1 domain of FKBP51 in complex with peptide-inhibitor hit QFPFV | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, peptide-inhibitor hit | Authors: | Han, J.T, Zhu, Y.C, Pan, D.B, Xue, H.X, Wang, S, Liu, H.X, He, Y.X, Yao, X.J. | Deposit date: | 2021-05-14 | Release date: | 2022-02-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography. Comput Struct Biotechnol J, 19, 2021
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6I1S
| Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | Descriptor: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ... | Authors: | Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-10-30 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas. Cancer Cell, 37, 2020
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8CCC
| 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 | Descriptor: | 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 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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3VAW
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8CHK
| 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 | 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, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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 (1.55 Å) | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues. Jacs Au, 3, 2023
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6YF0
| FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution | Descriptor: | 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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3UQA
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6B4P
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4ODN
| Structure of SlyD from Thermus thermophilus in complex with S2-plus peptide | Descriptor: | 30S ribosomal protein S2, CHLORIDE ION, GLYCEROL, ... | Authors: | Quistgaard, E.M, Low, C, Nordlund, P. | Deposit date: | 2014-01-10 | Release date: | 2015-01-14 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | Molecular insights into substrate recognition and catalytic mechanism of the chaperone and FKBP peptidyl-prolyl isomerase SlyD. BMC Biol., 14, 2016
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4ODO
| Structure of SlyD from Thermus thermophilus in complex with FK506 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CHLORIDE ION, ... | Authors: | Quistgaard, E.M, Low, C, Nordlund, P. | Deposit date: | 2014-01-10 | Release date: | 2015-01-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Molecular insights into substrate recognition and catalytic mechanism of the chaperone and FKBP peptidyl-prolyl isomerase SlyD. BMC Biol., 14, 2016
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5XB0
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6VCV
| Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group | Descriptor: | FK506-binding protein 1A, N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide | Authors: | Gobeil, S, Spicer, L. | Deposit date: | 2019-12-23 | Release date: | 2020-12-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs. Mbio, 12, 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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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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1BKF
| FK506 BINDING PROTEIN FKBP MUTANT R42K/H87V COMPLEX WITH IMMUNOSUPPRESSANT FK506 | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506 BINDING PROTEIN | Authors: | Itoh, S, Decenzo, M.T, Livingston, D.J, Pearlman, D.A, Navia, M.A. | Deposit date: | 1995-10-18 | Release date: | 1996-08-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Conformation of Fk506 in X-Ray Structures of its Complexes with Human Recombinant Fkbp12 Mutants Bioorg.Med.Chem.Lett., 5, 1995
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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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7F2J
| Crystal structure of AtFKBP53 FKBD in complex with rapamycin | Descriptor: | DI(HYDROXYETHYL)ETHER, Peptidyl-prolyl cis-trans isomerase FKBP53, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, ... | Authors: | Singh, A.K, Saharan, K, Vasudevan, D. | Deposit date: | 2021-06-11 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal packing reveals rapamycin-mediated homodimerization of an FK506-binding domain. Int.J.Biol.Macromol., 206, 2022
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