2LKN
 
 | | Solution structure of the PPIase domain of human aryl-hydrocarbon receptor-interacting protein (AIP) | | Descriptor: | AH receptor-interacting protein | | Authors: | Linnert, M, Lin, Y, Manns, A, Haupt, K, Paschke, A, Fischer, G, Weiwad, M, Luecke, C. | | Deposit date: | 2011-10-17 | | Release date: | 2012-10-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The FKBP-Type Domain of the Human Aryl Hydrocarbon Receptor-Interacting Protein Reveals an Unusual Hsp90 Interaction.
Biochemistry, 52, 2013
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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 | | 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, 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 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 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 | | 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, 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 | | 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, 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 | | 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, 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 | | 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, 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 | | 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, 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 | | 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, 2024
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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 | | 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, 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 | | 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, 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 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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6YF1
 | | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | | Descriptor: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 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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6YF2
 | | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 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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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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6YF3
 | | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 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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6X34
 | | Pig R615C RyR1 EGTA (all classes, open) | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine Receptor, ZINC ION | | Authors: | Woll, K.W, Haji-Ghassemi, O, Van Petegem, F. | | Deposit date: | 2020-05-21 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Pathological conformations of disease mutant Ryanodine Receptors revealed by cryo-EM.
Nat Commun, 12, 2021
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5HWB
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5HW6
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5HT1
 | | Structure of apo C. glabrata FKBP12 | | Descriptor: | FK506-binding protein 1 | | Authors: | Schumacher, M.A. | | Deposit date: | 2016-01-26 | | Release date: | 2016-09-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.651 Å) | | Cite: | Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
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5HW8
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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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7A6X
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56 | | Descriptor: | (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 | | 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 (1.67 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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5HUA
 | | Structure of C. glabrata FKBP12-FK506 complex | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506-binding protein 1 | | Authors: | Schumacher, M.A. | | Deposit date: | 2016-01-27 | | Release date: | 2016-09-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of Pathogenic Fungal FKBP12s Reveal Possible Self-Catalysis Function.
Mbio, 7, 2016
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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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