Peptidyl-prolyl cis-trans isomerase FKBP5
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 1–140 | Fragment：FKBP51 Fk1 domain, UNP residues 1-140 | Serine/threonine-protein kinase mTOR × 1 （P42345） RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 7.5；293 K；25% PEG3350, 0.1 M NaCl, 0.1M HEPES-NaOH pH 7.5, vapor diffusion, temperature 293K | Resolution 1.45 Å R-free 0.206 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 4DRI | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1KT0 Structure of the Large FKBP-like Protein, FKBP51, Involved in Steroid Receptor Complexes Deposited 2002-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–457（457 aa）
|
Mutation：K99R | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；277 K；PEGMME 5000, ammonium sulfate, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.70 Å R-free 0.375 |
| 1KT0 Structure of the Large FKBP-like Protein, FKBP51, Involved in Steroid Receptor Complexes Deposited 2002-01-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–457（457 aa）
|
Mutation：K99R | SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.8；277 K；PEGMME 5000, ammonium sulfate, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.70 Å R-free 0.375 |
| 3O5D Crystal structure of a fragment of FKBP51 comprising the Fk1 and Fk2 domains Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–260（260 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.2M (NH4)3-citrate, 20% PEG3350, pH 7.0, vapor diffusion, temperature 293K
|
Resolution 4.00 Å R-free 0.344 |
| 3O5D Crystal structure of a fragment of FKBP51 comprising the Fk1 and Fk2 domains Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–260（260 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.2M (NH4)3-citrate, 20% PEG3350, pH 7.0, vapor diffusion, temperature 293K
|
Resolution 4.00 Å R-free 0.344 |
| 3O5E Fk1 domain of FKBP51, crystal form VI Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–140（140 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；1.8 M (NH4)3citrate, pH 7.0, vapor diffusion, temperature 293K
|
Resolution 1.60 Å R-free 0.229 |
| 3O5F Fk1 domain of FKBP51, crystal form VII Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–140（140 aa）
|
Not recorded | CO3 CARBONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；293 K；30 % PEG2000MME, 0.1 M KSCN, pH 8.0, vapor diffusion, temperature 293K
|
Resolution 1.65 Å R-free 0.238 |
| 3O5G Fk1 domain of FKBP51, crystal form I Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；35% PEG3350, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.00 Å R-free 0.266 |
| 3O5I Fk1 domain of FKBP51, crystal form II Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；35% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.80 Å R-free 0.246 |
| 3O5I Fk1 domain of FKBP51, crystal form II Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Not recorded | GOL GLYCEROL × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；35% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.80 Å R-free 0.246 |
| 3O5J Fk1 domain of FKBP51, crystal form III Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；29 % PEG3350, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.70 Å R-free 0.231 |
| 3O5K Fk1 domain of FKBP51, crystal form VIII Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.70 Å R-free 0.283 |
| 3O5K Fk1 domain of FKBP51, crystal form VIII Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.70 Å R-free 0.283 |
| 3O5K Fk1 domain of FKBP51, crystal form VIII Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.70 Å R-free 0.283 |
| 3O5K Fk1 domain of FKBP51, crystal form VIII Deposited 2010-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.70 Å R-free 0.283 |
| 3O5L Fk1 domain mutant A19T of FKBP51, crystal form I Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；30 % Jeffamine ED-2001, 0.1 M HEPES, pH 7.0, vapor diffusion, temperature 293K
|
Resolution 1.30 Å R-free 0.206 |
| 3O5M Fk1 domain mutant A19T of FKBP51, crystal form II Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M BisTrisHCl, pH 6.5, vapor diffusion, temperature 293K
|
Resolution 1.60 Å R-free 0.236 |
| 3O5M Fk1 domain mutant A19T of FKBP51, crystal form II Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；32 % PEG3350, 0.05 M NH4OAc, 0.1 M BisTrisHCl, pH 6.5, vapor diffusion, temperature 293K
|
Resolution 1.60 Å R-free 0.236 |
| 3O5O Fk1 domain mutant A19T of FKBP51, crystal form III Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | SCN THIOCYANATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；33 % PEG3350, 0.05 M KSCN, 0.1 M BisTrisHCl, pH 6.5, vapor diffusion, temperature 293K
|
Resolution 1.15 Å R-free 0.161 |
| 3O5P Fk1 domain mutant A19T of FKBP51, crystal form IV Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；25 % PEG3350, 0.2 M NH4OAc, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.00 Å R-free 0.147 |
| 3O5Q Fk1 domain mutant A19T of FKBP51, crystal form IV, in presence of DMSO Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 0.96 Å R-free 0.152 |
| 3O5R Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51 Deposited 2010-07-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.2 M NH4-acetate, 0.1 M HEPES, 25 % PEG3350, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.10 Å R-free 0.157 |
| 4DRH Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR at low pH Deposited 2012-02-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–140（140 aa）
Fragment：FKBP51 Fk1 domain, UNP RESIDUES 1-140
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 SO4 SULFATE ION × 11 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.5；293 K；0.1M citric acid 2M (NH4)2SO4, pH 3.5, vapor diffusion, temperature 293K
|
Resolution 2.30 Å R-free 0.226 |
| 4DRH Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR at low pH Deposited 2012-02-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1–140（140 aa）
Fragment：FKBP51 Fk1 domain, UNP RESIDUES 1-140
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 SO4 SULFATE ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.5；293 K；0.1M citric acid 2M (NH4)2SO4, pH 3.5, vapor diffusion, temperature 293K
|
Resolution 2.30 Å R-free 0.226 |
| 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | I63 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.50 Å R-free 0.200 |
| 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | I63 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.50 Å R-free 0.200 |
| 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | 0MC {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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.48 Å R-free 0.208 |
| 4DRN 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | 0MC {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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.07 Å R-free 0.172 |
| 4DRO EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | 0MD {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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.10 Å R-free 0.172 |
| 4DRP 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | 0MD {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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.80 Å R-free 0.261 |
| 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 Deposited 2012-02-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Not recorded | 0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
|
Resolution 1.00 Å R-free 0.151 |
| 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 Deposited 2013-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–139（124 aa）
Fragment：UNP residues 16-139
|
Mutation：A19T | 1KT 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 × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K
|
Resolution 1.05 Å R-free 0.158 |
| 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 Deposited 2013-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | 1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K
|
Resolution 1.08 Å R-free 0.169 |
| 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 Deposited 2013-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | JFK (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K
|
Resolution 1.15 Å R-free 0.151 |
| 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 Deposited 2013-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | 1KY 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K
|
Resolution 1.20 Å R-free 0.174 |
| 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 Deposited 2013-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | 1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K
|
Resolution 1.02 Å R-free 0.171 |
| 4R0X Allosteric coupling of conformational transitions in the FK1 domain of FKBP51 near the site of steroid receptor interaction Deposited 2014-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–140（121 aa）
Fragment：UNP residues 20-140
|
Mutation：K120G | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；26% PEG 3350, 0.1 M HEPES, pH 7.5, 0.2 M ammonium acetate, 5% isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.167 |
| 4R0X Allosteric coupling of conformational transitions in the FK1 domain of FKBP51 near the site of steroid receptor interaction Deposited 2014-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
20–140（121 aa）
Fragment：UNP residues 20-140
|
Mutation：K120G | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；26% PEG 3350, 0.1 M HEPES, pH 7.5, 0.2 M ammonium acetate, 5% isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.167 |
| 4TW6 The Fk1 domain of FKBP51 in complex with iFit1 Deposited 2014-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | 37L (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；297 K；25 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.40 Å R-free 0.186 |
| 4TW7 The Fk1 domain of FKBP51 in complex with iFit4 Deposited 2014-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | 37K (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；28 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.25 Å R-free 0.174 |
| 4TX0 The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2014-07-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain (UNP residues 16-140)
|
Mutation：A19T | 384 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；36 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.03 Å R-free 0.149 |
| 4W9O The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2014-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：yes | 3JQ (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.27 Å R-free 0.177 |
| 4W9O The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2014-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain E
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：yes | 3JQ (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.27 Å R-free 0.177 |
| 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 Deposited 2014-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：yes | 3JR (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.50 Å R-free 0.207 |
| 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 Deposited 2014-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain E
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：yes | 3JR (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 × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.50 Å R-free 0.207 |
| 4W9Q The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2014-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: Monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：yes | 3JP (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；37 % PEG-3350, 8 % DMSO, 2 mM ligand, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.08 Å R-free 0.169 |
| 5BXJ Complex of the Fk1 domain mutant A19T of FKBP51 with 4-Nitrophenol Deposited 2015-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | NPO P-NITROPHENOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；30% PEG 3350, 0.2 M Ammonium Acetate and 0.1 M HEPES pH 7.5
|
Resolution 1.24 Å R-free 0.206 |
| 5DIT The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate Deposited 2015-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | 5B8 (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；22 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 2.25 Å R-free 0.284 |
| 5DIU The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid Deposited 2015-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain, UNP residues 16-140
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | 5BG {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；10 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.30 Å R-free 0.185 |
| 5DIV 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 Deposited 2015-09-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–139（124 aa）
Fragment：Fk1 domain
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | 5BH (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；16 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.65 Å R-free 0.297 |
| 5NJX Human FKBP51 protein in complex with C-terminal peptide of Human HSP 90-alpha Deposited 2017-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–457（457 aa）
|
Not recorded | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；18 %w/v PEG MME 5K, 0.2 M NH4SO4, 0.1 M MES pH 6
|
Resolution 2.49 Å R-free 0.260 |
| 5OBK The Fk1 domain of FKBP51 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 Deposited 2017-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | 9QN (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.00 Å R-free 0.136 |
| 5OMP Human FKBP5 protein Deposited 2017-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–457（457 aa）
|
Not recorded | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20 %w/v PEG MME 5K, 0.2 M NH4SO4, 0.1 M MES 6 pH
|
Resolution 1.88 Å R-free 0.247 |
| 6SAF The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate Deposited 2019-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | L2Q [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；28 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 2.05 Å R-free 0.273 |
| 6TX4 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PYRIDONE Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | CL CHLORIDE ION × 1 NA SODIUM ION × 2 HRZ 1~{H}-pyridin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES
|
Resolution 1.06 Å R-free 0.130 |
| 6TX5 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 4-METHYLIMIDAZOLE Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | NA SODIUM ION × 2 4MZ 4-METHYLIMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2M NH4OAc, 0.1M HEPES
|
Resolution 1.08 Å R-free 0.139 |
| 6TX6 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | CL CHLORIDE ION × 1 NA SODIUM ION × 2 NCA NICOTINAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2M NH4OAc, 0.1M HEPES
|
Resolution 0.98 Å R-free 0.121 |
| 6TX7 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PIPERIDONE Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | CL CHLORIDE ION × 1 NA SODIUM ION × 2 V1L piperidin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES
|
Resolution 1.13 Å R-free 0.152 |
| 6TX8 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH IMIDAZOLE Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | CL CHLORIDE ION × 1 NA SODIUM ION × 2 IMD IMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES
|
Resolution 1.20 Å R-free 0.155 |
| 6TX9 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH HYDANTOIN Deposited 2020-01-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | HYN imidazolidine-2,4-dione × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293.15 K；28-41% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES
|
Resolution 1.42 Å R-free 0.187 |
| 6TXX CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 Deposited 2020-01-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | 37K (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；28-43% PEG3350, 0.2M NH4OAc, 0.1M HEPES
|
Resolution 2.10 Å R-free 0.248 |
| 6TXX CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 Deposited 2020-01-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；28-43% PEG3350, 0.2M NH4OAc, 0.1M HEPES
|
Resolution 2.10 Å R-free 0.248 |
| 7A6W Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z) Deposited 2020-08-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
16–140（125 aa）
|
Not recorded | R3E (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；24% PEG-3350, 0.2 M NH4-acetate, 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.85 Å R-free 0.267 |
| 7A6W Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z) Deposited 2020-08-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain BBB
16–140（125 aa）
|
Not recorded | R3E (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；24% PEG-3350, 0.2 M NH4-acetate, 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.85 Å R-free 0.267 |
| 7A6X Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56 Deposited 2020-08-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
16–140（125 aa）
|
Mutation：A19T C103A C107I | R3B (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30% PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.67 Å R-free 0.199 |
| 7AOT The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone Deposited 2020-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | RTQ (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；38 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 0.85 Å R-free 0.138 |
| 7AOU The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone Deposited 2020-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | RTT (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；32% PEG-3350, 0.2 M NH4-acetate and HEPES-NaOH pH 7.5
|
Resolution 1.16 Å R-free 0.175 |
| 7APQ The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2020-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | RQW (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；36% PEG-3350, 0.2 M NH4-acetate and HEPES-NaOH pH 7.5
|
Resolution 1.09 Å R-free 0.215 |
| 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 Deposited 2020-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
16–140（125 aa）
Chain B
16–140（125 aa）
|
Mutation：A19T Mutation：A19T | RR5 (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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；38% PEG-3350, 0.2 M NH4-acetate and HEPES-NaOH, pH 7.5
|
Resolution 0.94 Å R-free 0.165 |
| 7APT The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid Deposited 2020-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | RRZ 2-[(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]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；38% PEG-3340, 0.2 M NH4-acetate and HEPES-NaOH, pH 7.5
|
Resolution 1.13 Å R-free 0.215 |
| 7APW The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2020-10-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
Fragment：Fk1 domain
|
Mutation：additional N-terminal sequence GAP, cloning artefact, mutation A19T | RSB (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；36 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
|
Resolution 0.89 Å R-free 0.143 |
| 7AWF 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 Deposited 2020-11-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I | S8N (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；28% PEG3350
0.1M HEPES pH 7.5
0.2M ammonium thiocyanate NH4 SCN
|
Resolution 1.40 Å R-free 0.243 |
| 7AWX Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Not recorded | S5W Macrocyclic SAFit analogue 55 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；40% PEG3350
0.1 M HEPES-NaOH pH 7.5
0.2M ammonium thiocyanate
|
Resolution 2.20 Å R-free 0.303 |
| 7AWX Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 Deposited 2020-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Not recorded | S5W Macrocyclic SAFit analogue 55 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；40% PEG3350
0.1 M HEPES-NaOH pH 7.5
0.2M ammonium thiocyanate
|
Resolution 2.20 Å R-free 0.303 |
| 7B9Y Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I | T5B 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% PEG 3350, 0.1 M HEPES pH 7.5, 0.2M ammonium acetate
|
Resolution 1.35 Å R-free 0.158 |
| 7B9Z Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I | T58 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 × 1 IS8 isothiocyanate × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammoniumthiocyanat
|
Resolution 1.44 Å R-free 0.166 |
| 7BA0 Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 Deposited 2020-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I | T5H 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；24% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium thiocyanate
|
Resolution 1.14 Å R-free 0.162 |
| 7ETT The FK1 domain of FKBP51 in complex with peptide-inhibitor hit QFPFV Deposited 2021-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30%-36% PEG 3350, 0.2 M Ammonium Acetate and 0.1 M HEPES pH 7.5
|
Resolution 1.50 Å R-free 0.198 |
| 7ETU The FK1 domain of FKBP51 in complex with peptide-inhibitor hit SFPFT Deposited 2021-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
16–140（125 aa）
|
Mutation：A19T | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30%-36% PEG 3350, 0.2 M Ammonium Acetate and 0.1 M HEPES pH 7.5
|
Resolution 1.39 Å R-free 0.196 |
| 7ETV The FK1 domain of FKBP51 in complex with peptide-inhibitor hit DFPFV Deposited 2021-05-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
16–140（125 aa）
Fragment：UNP residues 16-140
|
Mutation：A19T | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30%-36% PEG 3350, 0.2 M Ammonium Acetate and 0.1 M HEPES pH 7.5
|
Resolution 1.31 Å R-free 0.190 |
| 7L7I Cryo-EM structure of Hsp90:FKBP51:p23 closed-state complex Deposited 2020-12-28 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–457（457 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 7R0L Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T G64S C103A C107I | GY1 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 × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；12% PEG3350, 0.2 M NH4-acetate and HEPES-NaOH pH 7.5
|
Resolution 1.10 Å R-free 0.171 |
| 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 Deposited 2022-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I G64S | S8N (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30% PEG3350 0.2M ammonium acetate 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.10 Å R-free 0.160 |
| 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 Deposited 2022-10-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T C103A C107I G64S | 9QN (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；40% PEG3350 0.1M HEPES-NaOH pH 7.5 0.2M ammonium acetate
|
Resolution 1.20 Å R-free 0.210 |
| 8CCA The Fk1 domain of FKBP51 in complex with SAFit1 Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | GY1 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 1.33 Å R-free 0.201 |
| 8CCB 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 Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | U83 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 1.70 Å R-free 0.236 |
| 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 Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UCT 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 1.55 Å R-free 0.239 |
| 8CCD The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UCO 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 2.10 Å R-free 0.272 |
| 8CCE The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)butanoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UCF 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 1.40 Å R-free 0.234 |
| 8CCF The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)pent-4-enoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UC0 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 2.00 Å R-free 0.246 |
| 8CCG The Fk1 domain of FKBP51 in complex with (2R,5S,12S)-12-(thiophen-2-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UBK (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate
|
Resolution 1.30 Å R-free 0.200 |
| 8CCH 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 Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | U8C 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；26% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate, 10% ethylene glycol
|
Resolution 1.73 Å R-free 0.235 |
| 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 Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UUI (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 0.99 Å R-free 0.197 |
| 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 Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UT6 (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.00 Å R-free 0.187 |
| 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 Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UMR (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；30% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.01 Å R-free 0.166 |
| 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 Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | UUI (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.10 Å R-free 0.192 |
| 8FFW Cryo-EM structure of the GR-Hsp90-FKBP51 complex Deposited 2022-12-10 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
2–457（456 aa）
|
Not recorded | ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 DEX DEXAMETHASONE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.23 Å |
| 8PC2 SelDeg51 in complex with FKBP51FK1 domain and pVHL:EloB:EloC Deposited 2023-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain G
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | XZW [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；15% PEG3350, 0.2 M tri-sodium citrate, 0.1 M HEPES-NaOH pH 7.5 and 10% glycol
|
Resolution 2.80 Å R-free 0.261 |
| 8PC2 SelDeg51 in complex with FKBP51FK1 domain and pVHL:EloB:EloC Deposited 2023-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | XZW [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；15% PEG3350, 0.2 M tri-sodium citrate, 0.1 M HEPES-NaOH pH 7.5 and 10% glycol
|
Resolution 2.80 Å R-free 0.261 |
| 8PJ8 FKBP51FK1 F67E/K60Orn (i, i+7) in complex with SAFit1 Deposited 2023-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, M48NLE, K60ORN, F67E, M97NLE, C103A, C107I Non-standard monomer：Yes (specific site not provided by mmCIF) | GY1 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30% PEG3350, 0.2M NH4-acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.50 Å R-free 0.207 |
| 8PJA FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1 Deposited 2023-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, M48NLE, F67E, M97NLE, C103A, C107I Non-standard monomer：Yes (specific site not provided by mmCIF) | GY1 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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；32% PEG 3350, 0.2M NH4-acetate, 0.1 M HEPES-NaOH pH 7.5
|
Resolution 1.60 Å R-free 0.210 |
| 8R5K The Fk1 domain of FKBP51 in complex with Antascomicine B Deposited 2023-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
6–140（135 aa）
|
Mutation：A19T | Y6Z Antascomicine B × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；32 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5
Macroseeding after 21 d, big crystalls after further 3 d
|
Resolution 0.89 Å R-free 0.150 |
| 9EU6 The FK1 domain of FKBP51 in complex with SAFit-analog 23j Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7U (1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；45% Pentaerythritol propoxylate 5/4 PO/OH, 15% ethanol
|
Resolution 1.54 Å R-free 0.222 |
| 9EU6 The FK1 domain of FKBP51 in complex with SAFit-analog 23j Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；45% Pentaerythritol propoxylate 5/4 PO/OH, 15% ethanol
|
Resolution 1.54 Å R-free 0.222 |
| 9EU7 The FK1 domain of FKBP51 in complex with SAFit-analog 15b Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7A (2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.21 Å R-free 0.274 |
| 9EU7 The FK1 domain of FKBP51 in complex with SAFit-analog 15b Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7A (2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.21 Å R-free 0.274 |
| 9EU8 The FK1 domain of FKBP51 in complex with SAFit-analog 15h Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7B (4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.260 |
| 9EU8 The FK1 domain of FKBP51 in complex with SAFit-analog 15h Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7B (4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.260 |
| 9EU9 The FK1 domain of FKBP51 in complex with SAFit-analog 15i Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7C (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.257 |
| 9EU9 The FK1 domain of FKBP51 in complex with SAFit-analog 15i Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7C (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.257 |
| 9EUA The FK1 domain of FKBP51 in complex with SAFit-analog 23d Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7D (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.50 Å R-free 0.304 |
| 9EUA The FK1 domain of FKBP51 in complex with SAFit-analog 23d Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7D (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.50 Å R-free 0.304 |
| 9EUB The FK1 domain of FKBP51 in complex with SAFit-analog 24e Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7E [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.00 Å R-free 0.277 |
| 9EUB The FK1 domain of FKBP51 in complex with SAFit-analog 24e Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7E [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.00 Å R-free 0.277 |
| 9EUC The FK1 domain of FKBP51 in complex with SAFit-analog 23b Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7F (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.40 Å R-free 0.279 |
| 9EUC The FK1 domain of FKBP51 in complex with SAFit-analog 23b Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7F (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.40 Å R-free 0.279 |
| 9EUD The FK1 domain of FKBP51 in complex with SAFit-analog 23c Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7G (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.02 Å R-free 0.307 |
| 9EUD The FK1 domain of FKBP51 in complex with SAFit-analog 23c Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H7G (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.02 Å R-free 0.307 |
| 9EUE The FK1 domain of FKBP51 in complex with SAFit-analog 23a Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H68 (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.00 Å R-free 0.250 |
| 9EUE The FK1 domain of FKBP51 in complex with SAFit-analog 23a Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H68 (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol
|
Resolution 2.00 Å R-free 0.250 |
| 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 Deposited 2024-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H70 (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；34% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.16 Å R-free 0.168 |
| 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 Deposited 2024-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1H78 (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 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；34% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.16 Å R-free 0.169 |
| 9GPK The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INK 2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.75 Å R-free 0.254 |
| 9GPK The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INK 2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.75 Å R-free 0.254 |
| 9GPL The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 11c/i Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INL 2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.240 |
| 9GPL The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 11c/i Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INL 2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.240 |
| 9GPM The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/i Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INM 3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.55 Å R-free 0.245 |
| 9GPM The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/i Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INM 3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.55 Å R-free 0.245 |
| 9GPN The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 11b/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INN 3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.263 |
| 9GPN The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 11b/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INN 3-cyclohexyl-1,19-dimethoxy-11,16-dioxa-19lambda4-polona-1,13-diaza-2lambda5-polonapentacyclo[16.4.0.04,9.013,19.020,25]docosane-2,12-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.263 |
| 9GPO The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/n Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INU 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.68 Å R-free 0.239 |
| 9GPO The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/n Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INU 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.68 Å R-free 0.239 |
| 9GPP The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/o Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INO 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.10 Å R-free 0.278 |
| 9GPP The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/o Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INO 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.10 Å R-free 0.278 |
| 9GPQ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/p Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INQ 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,18-dioxa-1,17lambda5-diphospha-19lambda5-stannapentacyclo[17.3.1.04,9.04,13.015,20]tricosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.35 Å R-free 0.203 |
| 9GPQ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/p Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INQ 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,18-dioxa-1,17lambda5-diphospha-19lambda5-stannapentacyclo[17.3.1.04,9.04,13.015,20]tricosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.35 Å R-free 0.203 |
| 9GPR The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/m Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INP 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-19lambda4-thia-5-aza-18-stannapentacyclo[15.7.0.01,10.010,10.018,23]tetracosa-13,20-diene-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.75 Å R-free 0.260 |
| 9GPR The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/m Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INP 3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-19lambda4-thia-5-aza-18-stannapentacyclo[15.7.0.01,10.010,10.018,23]tetracosa-13,20-diene-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.75 Å R-free 0.260 |
| 9GPS The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/p Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INV 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.90 Å R-free 0.264 |
| 9GPS The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/p Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INV 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.90 Å R-free 0.264 |
| 9GPT The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/k Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INR 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.00 Å R-free 0.275 |
| 9GPT The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/k Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INR 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.00 Å R-free 0.275 |
| 9GPU The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/k Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INS 3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.36 Å R-free 0.202 |
| 9GPU The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/k Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INS 3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.36 Å R-free 0.202 |
| 9GPV The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/l Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INT 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.70 Å R-free 0.247 |
| 9GPV The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/l Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INT 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.70 Å R-free 0.247 |
| 9GPW The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INW 2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.74 Å R-free 0.257 |
| 9GPW The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INW 2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.74 Å R-free 0.257 |
| 9GPX The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/l Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INX 3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.261 |
| 9GPX The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/l Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INX 3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.261 |
| 9GPY The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12g/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INZ 2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.50 Å R-free 0.220 |
| 9GPY The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12g/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INZ 2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.50 Å R-free 0.220 |
| 9GPY The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12g/j Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INZ 2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.50 Å R-free 0.220 |
| 9GPZ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/o Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INY 3-cyclohexyl-17,18-dimethoxy-13-methyl-17-methylol-15,19-dioxa-1,17lambda5-diphospha-1,11lambda5-distannapentacyclo[15.3.1.04,9.011,13.013,19]heneicosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.276 |
| 9GPZ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/o Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1INY 3-cyclohexyl-17,18-dimethoxy-13-methyl-17-methylol-15,19-dioxa-1,17lambda5-diphospha-1,11lambda5-distannapentacyclo[15.3.1.04,9.011,13.013,19]heneicosane-2,10-quinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.80 Å R-free 0.276 |
| 9GQ2 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN0 (2~{S},9~{S},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5,
|
Resolution 2.30 Å R-free 0.288 |
| 9GQ2 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN0 (2~{S},9~{S},13~{E})-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.0^{4,9}]henicosa-1(19),13,17,20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5,
|
Resolution 2.30 Å R-free 0.288 |
| 9GQ3 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN1 (2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.276 |
| 9GQ3 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN1 (2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.276 |
| 9GQ4 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(3,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN2 (2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.247 |
| 9GQ4 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(3,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN2 (2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.247 |
| 9GQ5 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN3 (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.93 Å R-free 0.277 |
| 9GQ5 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN3 (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.93 Å R-free 0.277 |
| 9GQ6 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,2)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN4 (2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.88 Å R-free 0.274 |
| 9GQ6 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,2)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN4 (2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.88 Å R-free 0.274 |
| 9GQ7 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN5 (2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.264 |
| 9GQ7 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN5 (2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.30 Å R-free 0.264 |
| 9GQ8 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN6 (2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.16 Å R-free 0.276 |
| 9GQ8 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN6 (2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.16 Å R-free 0.276 |
| 9GQ9 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(Z) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN3 (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.280 |
| 9GQ9 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(Z) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN3 (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.280 |
| 9GQA The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-Diol-IV Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN7 (2~{S},9~{S},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.93 Å R-free 0.268 |
| 9GQA The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-Diol-IV Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN7 (2~{S},9~{S},14~{S},15~{R})-2-cyclohexyl-20,23-dimethoxy-14,15-bis(oxidanyl)-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.93 Å R-free 0.268 |
| 9GQB The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-Diol-II Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN8 (2~{S},9~{S},14~{S},15~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.271 |
| 9GQB The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-Diol-II Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN8 (2~{S},9~{S},14~{S},15~{S})-2-cyclohexyl-19,22-dimethoxy-14,15-bis(oxidanyl)-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.271 |
| 9GQC The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(6,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN9 (2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.50 Å R-free 0.281 |
| 9GQC The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(6,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IN9 (2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 2.50 Å R-free 0.281 |
| 9GQD The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOA (2~{S},9~{S},14~{E})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.50 Å R-free 0.275 |
| 9GQD The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOA (2~{S},9~{S},14~{E})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.50 Å R-free 0.275 |
| 9GQE The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOB (2~{S},9~{S})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),22,24-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.50 Å R-free 0.286 |
| 9GQE The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-H2 Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOB (2~{S},9~{S})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),22,24-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.50 Å R-free 0.286 |
| 9GQF The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,3)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOC (2~{S},9~{S},14~{E})-2-cyclohexyl-22,23-dimethoxy-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.226 |
| 9GQF The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,3)-(E) Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOC (2~{S},9~{S},14~{E})-2-cyclohexyl-22,23-dimethoxy-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.80 Å R-free 0.226 |
| 9GQG The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,7)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOG (2~{S},9~{S},12~{R},13~{R},14~{E},18~{S})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.261 |
| 9GQG The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,7)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOG (2~{S},9~{S},12~{R},13~{R},14~{E},18~{S})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.00 Å R-free 0.261 |
| 9GQH The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOH (2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.60 Å R-free 0.308 |
| 9GQH The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOH (2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5
|
Resolution 2.60 Å R-free 0.308 |
| 9GQI The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,6)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOF (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.50 Å R-free 0.239 |
| 9GQI The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,6)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOF (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.50 Å R-free 0.239 |
| 9GQJ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,8)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOD (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.65 Å R-free 0.242 |
| 9GQJ The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,8)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOD (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.65 Å R-free 0.242 |
| 9GQK The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,5)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOE (2~{S},9~{S},12~{R},13~{S},14~{E},18~{S})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.70 Å R-free 0.287 |
| 9GQK The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,5)-(E)-OH Deposited 2024-09-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1IOE (2~{S},9~{S},12~{R},13~{S},14~{E},18~{S})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol
|
Resolution 1.70 Å R-free 0.287 |
| 9KOX human Hsp90-FKBP51-PINK1 complex Deposited 2024-11-21 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–457（457 aa）
|
Not recorded | ADP ADENOSINE-5'-DIPHOSPHATE × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.43 Å |
| 9QD7 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 15a Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I5X (2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium thiocyanate 10% Glycol
|
Resolution 2.26 Å R-free 0.319 |
| 9QD7 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 15a Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I5X (2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；18% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium thiocyanate 10% Glycol
|
Resolution 2.26 Å R-free 0.319 |
| 9QD8 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I53 (2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.05 Å R-free 0.265 |
| 9QD8 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I53 (2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.05 Å R-free 0.265 |
| 9QD9 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29c Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I54 (2~{S},9~{S},12~{S})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 1.74 Å R-free 0.263 |
| 9QD9 The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29c Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I54 (2~{S},9~{S},12~{S})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 1.74 Å R-free 0.263 |
| 9QDA The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29b Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I55 (2~{S},9~{S},12~{R})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.00 Å R-free 0.255 |
| 9QDA The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29b Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I55 (2~{S},9~{S},12~{R})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.00 Å R-free 0.255 |
| 9QDB The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29d Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I5Y (2~{S},9~{S},12~{R})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；13% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.05 Å R-free 0.261 |
| 9QDB The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29d Deposited 2025-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
16–140（125 aa）
|
Mutation：A19T, C103A, C107I | A1I5Y (2~{S},9~{S},12~{R})-2-cyclohexyl-20,23-dimethoxy-12-methyl-11,14,18-trioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),19(23),20-triene-3,10-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；13% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol
|
Resolution 2.05 Å R-free 0.261 |
137 other PDB entries and 203 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | FKBP5_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 5–144； UniProt 1–140 |
