Current Protein Identity：P62942
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1A7X FKBP12-FK1012 COMPLEX Deposited 1998-03-18 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
Chain B
1–107（107 aa）
|
Not recorded | FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；A 10MG/ML SOLUTION OF FK1012A IN MEOH WAS ADDED IN A 1:2 MOLAR RATIO TO A 10MG/ML SOLUTION OF FKBP12 IN 10MM TRIS PH 8.2. THE SAMPLE WAS GENTLY MIXED AND ALLOWED TO INCUBATE OVERNIGHT TO ENSURE COMPLETE BINDING. CRYSTALS WERE GROWN USING THE HANGING DROP METHOD WITH 0.5ML RESERVOIR CONSISTING OF 5.1M SODIUM FORMATE AND 0.1M SODIUM ACETATE PH 4.6. THE DROPS CONSISTED OF 3UL OF PROTEIN AND 3UL OF RESERVOIR SOLUTION., vapor diffusion - hanging drop
|
Resolution 2.00 Å |
| 1B6C CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 Deposited 1999-01-13 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.60 Å R-free 0.269 |
| 1B6C CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 Deposited 1999-01-13 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
1–107（107 aa）
|
Not recorded | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.60 Å R-free 0.269 |
| 1B6C CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 Deposited 1999-01-13 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain E
1–107（107 aa）
|
Not recorded | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.60 Å R-free 0.269 |
| 1B6C CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 Deposited 1999-01-13 | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain G
1–107（107 aa）
|
Not recorded | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.60 Å R-free 0.269 |
| 1B6C CRYSTAL STRUCTURE OF THE CYTOPLASMIC DOMAIN OF THE TYPE I TGF-BETA RECEPTOR IN COMPLEX WITH FKBP12 Deposited 1999-01-13 | Assembly 5 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric（8） Consistent with protein count |
Chain A
1–107（107 aa）
Chain C
1–107（107 aa）
Chain E
1–107（107 aa）
Chain G
1–107（107 aa）
|
Not recorded | SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.60 Å R-free 0.269 |
| 1BKF FK506 BINDING PROTEIN FKBP MUTANT R42K/H87V COMPLEX WITH IMMUNOSUPPRESSANT FK506 Deposited 1995-10-18 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Mutation：R42K, H87V | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.60 Å |
| 1BL4 FKBP MUTANT F36V COMPLEXED WITH REMODELED SYNTHETIC LIGAND Deposited 1998-07-23 | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain not uniquely mapped
Reference range not declared
Chain A
1–107（107 aa）
|
Mutation：F36V Mutation：F36V | AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；VAPOR DIFFUSION IN HANGING DROPS WITH 40 MG/ML COMPLEX AND 1.2M AMMONIUM SULFATE, 0.1M SODIUM PHOSPHATE, PH 6.0 OVER RESERVOIRS OF 2.4 M AMMONIUM SULFATE, vapor diffusion - hanging drop
|
Resolution 1.90 Å R-free 0.230 |
| 1D6O NATIVE FKBP Deposited 1999-10-15 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO 100 MM TRIS (PH 8.0), EVAPORATION, temperature 297K
|
Resolution 1.85 Å R-free 0.237 |
| 1D6O NATIVE FKBP Deposited 1999-10-15 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO 100 MM TRIS (PH 8.0), EVAPORATION, temperature 297K
|
Resolution 1.85 Å R-free 0.237 |
| 1D6O NATIVE FKBP Deposited 1999-10-15 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO 100 MM TRIS (PH 8.0), EVAPORATION, temperature 297K
|
Resolution 1.85 Å R-free 0.237 |
| 1D6O NATIVE FKBP Deposited 1999-10-15 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO 100 MM TRIS (PH 8.0), EVAPORATION, temperature 297K
|
Resolution 1.85 Å R-free 0.237 |
| 1D7H FKBP COMPLEXED WITH DMSO Deposited 1999-10-18 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.273 |
| 1D7H FKBP COMPLEXED WITH DMSO Deposited 1999-10-18 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.273 |
| 1D7H FKBP COMPLEXED WITH DMSO Deposited 1999-10-18 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.273 |
| 1D7H FKBP COMPLEXED WITH DMSO Deposited 1999-10-18 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；56 % SAT. AMMONIUM SULFATE 5 % DMSO, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.273 |
| 1D7I FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS) Deposited 1999-10-18 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 DSS METHYL METHYLSULFINYLMETHYL SULFIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % METHYL SULFINYL-
METHYL SULFOXIDE, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.283 |
| 1D7I FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS) Deposited 1999-10-18 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 DSS METHYL METHYLSULFINYLMETHYL SULFIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % METHYL SULFINYL-
METHYL SULFOXIDE, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.283 |
| 1D7I FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS) Deposited 1999-10-18 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 DSS METHYL METHYLSULFINYLMETHYL SULFIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % METHYL SULFINYL-
METHYL SULFOXIDE, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.283 |
| 1D7I FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS) Deposited 1999-10-18 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 DSS METHYL METHYLSULFINYLMETHYL SULFIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % METHYL SULFINYL-
METHYL SULFOXIDE, 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.90 Å R-free 0.283 |
| 1D7J FKBP COMPLEXED WITH 4-HYDROXY-2-BUTANONE Deposited 1999-10-18 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 BUQ 4-HYDROXY-2-BUTANONE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % 4-HYDROXY-2-
BUTANONE 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.85 Å R-free 0.254 |
| 1D7J FKBP COMPLEXED WITH 4-HYDROXY-2-BUTANONE Deposited 1999-10-18 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 1 SO4 SULFATE ION × 1 BUQ 4-HYDROXY-2-BUTANONE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % 4-HYDROXY-2-
BUTANONE 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.85 Å R-free 0.254 |
| 1D7J FKBP COMPLEXED WITH 4-HYDROXY-2-BUTANONE Deposited 1999-10-18 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 BUQ 4-HYDROXY-2-BUTANONE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % 4-HYDROXY-2-
BUTANONE 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.85 Å R-free 0.254 |
| 1D7J FKBP COMPLEXED WITH 4-HYDROXY-2-BUTANONE Deposited 1999-10-18 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | NH4 AMMONIUM ION × 2 SO4 SULFATE ION × 2 BUQ 4-HYDROXY-2-BUTANONE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；297 K；CRYSTALLIZATION CONDITIONS: 56 % SAT. AMMONIUM SULFATE 5 % 4-HYDROXY-2-
BUTANONE 100 MM TRIS (PH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 297K
|
Resolution 1.85 Å R-free 0.254 |
| 1EYM FK506 BINDING PROTEIN MUTANT, HOMODIMERIC COMPLEX Deposited 2000-05-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–108（107 aa）
Chain B
2–108（107 aa）
|
Mutation：YES Mutation：YES | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；200 mM NaCl, 2mM EDTA, 5mM DTT, 0.02% NaN3, concentrate to ~0.75 mg/ml, pH 6.5, VAPOR DIFFUSION, HANGING DROP,
temperature 4K
|
Resolution 2.00 Å R-free 0.290 |
| 1F40 SOLUTION STRUCTURE OF FKBP12 COMPLEXED WITH GPI-1046, A NEUROTROPHIC LIGAND Deposited 2000-06-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE × 1 | SOLUTION NMR |
NMR measurement conditions
pH 6.5；300 K；Ionic strength (raw mmCIF value) 100mM；Pressure ambient
NMR sample composition
0.5 mM FKBP12 U-15N; 100 mM phosphate buffer; 0.01% NaN3 | 90% H2O/10% D2O
NMR sample composition
0.5 mM FKBP12 U-15N; 1mM GPI-1046; 100 mM phosphate buffer; 0.01% NaN3 | 90% H2O/10% D2O
NMR sample composition
2mM FKBP12 U-15N,13C; 2mM GPI-1046; 100 mM phosphate buffer; 0.01% NaN3 | 90% H2O/10% D2O
|
Resolution not provided |
| 1FAP THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP Deposited 1996-03-15 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.299 |
| 1FKB ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX Deposited 1992-07-02 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 1FKD FK-506 BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818 Deposited 1992-12-02 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | 818 18-HYDROXYASCOMYCIN × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.72 Å |
| 1FKD FK-506 BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818 Deposited 1992-12-02 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | 818 18-HYDROXYASCOMYCIN × 4 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.72 Å |
| 1FKF ATOMIC STRUCTURE OF FKBP-FK506, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX Deposited 1991-05-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 1FKG DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 Deposited 1993-08-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 1FKH DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 Deposited 1993-08-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.95 Å |
| 1FKI DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 Deposited 1993-08-05 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
Chain B
1–107（107 aa）
|
Not recorded | SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.20 Å |
| 1FKJ ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX Deposited 1995-08-18 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 1FKJ ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX Deposited 1995-08-18 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 4 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.70 Å |
| 1FKR SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN Deposited 1992-03-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR | mmCIF provides none of the parsed conditions | Resolution not provided |
| 1FKS SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN Deposited 1992-03-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR | mmCIF provides none of the parsed conditions | Resolution not provided |
| 1FKT SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN Deposited 1992-03-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR | mmCIF provides none of the parsed conditions | Resolution not provided |
| 1J4H crystal structure analysis of the FKBP12 complexed with 000107 small molecule Deposited 2001-09-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 6.5；291 K；PEG10000, HEPES, pH 6.5, EVAPORATION, temperature 291K
|
Resolution 1.80 Å R-free 0.250 |
| 1J4I crystal structure analysis of the FKBP12 complexed with 000308 small molecule Deposited 2001-09-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 6.5；291 K；PEG10000, HEPES, pH 6.5, EVAPORATION, temperature 291K
|
Resolution 1.80 Å R-free 0.209 |
| 1J4R FK506 BINDING PROTEIN COMPLEXED WITH FKB-001 Deposited 2001-10-29 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；2.5 M AMMONIUM SULFATE, 0.1 M HEPES, PH 7.5, CRYOPROTECTANT 20% (V/V) GLYCEROL
|
Resolution 1.80 Å R-free 0.249 |
| 1J4R FK506 BINDING PROTEIN COMPLEXED WITH FKB-001 Deposited 2001-10-29 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–107（107 aa）
|
Not recorded | 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；2.5 M AMMONIUM SULFATE, 0.1 M HEPES, PH 7.5, CRYOPROTECTANT 20% (V/V) GLYCEROL
|
Resolution 1.80 Å R-free 0.249 |
| 1J4R FK506 BINDING PROTEIN COMPLEXED WITH FKB-001 Deposited 2001-10-29 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain D
1–107（107 aa）
|
Not recorded | 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；2.5 M AMMONIUM SULFATE, 0.1 M HEPES, PH 7.5, CRYOPROTECTANT 20% (V/V) GLYCEROL
|
Resolution 1.80 Å R-free 0.249 |
| 1NSG THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP Deposited 1997-07-01 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | RAD C49-METHYL RAPAMYCIN × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.265 |
| 1QPF FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858 Deposited 1999-05-24 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
Chain D
1–107（107 aa）
|
Not recorded | 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN × 2 B7G heptyl beta-D-glucopyranoside × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 5.6；AMMOMIUM SULFATE, BETA-HEPTYL- D-GLUCOPYRANOSIDE, POTASSIUM PHOSPHATE, pH 5.6
|
Resolution 2.50 Å R-free 0.310 |
| 1QPF FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858 Deposited 1999-05-24 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–107（107 aa）
Chain D
1–107（107 aa）
|
Not recorded | 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN × 4 B7G heptyl beta-D-glucopyranoside × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 5.6；AMMOMIUM SULFATE, BETA-HEPTYL- D-GLUCOPYRANOSIDE, POTASSIUM PHOSPHATE, pH 5.6
|
Resolution 2.50 Å R-free 0.310 |
| 1QPF FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858 Deposited 1999-05-24 | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN × 2 B7G heptyl beta-D-glucopyranoside × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 5.6；AMMOMIUM SULFATE, BETA-HEPTYL- D-GLUCOPYRANOSIDE, POTASSIUM PHOSPHATE, pH 5.6
|
Resolution 2.50 Å R-free 0.310 |
| 1QPF FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858 Deposited 1999-05-24 | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
1–107（107 aa）
|
Not recorded | 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 5.6；AMMOMIUM SULFATE, BETA-HEPTYL- D-GLUCOPYRANOSIDE, POTASSIUM PHOSPHATE, pH 5.6
|
Resolution 2.50 Å R-free 0.310 |
| 1QPL FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-707,587 Deposited 1999-05-25 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
Chain C
1–107（107 aa）
|
Not recorded | 587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 6.1；AMMONIUM SULFATE, POTASSIUM PHOSPHATE, pH 6.1
|
Resolution 2.90 Å R-free 0.342 |
| 1TCO TERNARY COMPLEX OF A CALCINEURIN A FRAGMENT, CALCINEURIN B, FKBP12 AND THE IMMUNOSUPPRESSANT DRUG FK506 (TACROLIMUS) Deposited 1996-08-21 | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
1–107（107 aa）
|
Not recorded | ZN ZINC ION × 1 FE FE (III) ION × 1 PO4 PHOSPHATE ION × 1 CA CALCIUM ION × 4 MYR MYRISTIC ACID × 1 FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.282 |
| 21KR A Wnt3a/Fzd8-CRD/LRP6-E3E4 complex with FKBP Deposited 2025-12-17 | Assembly 1 Insufficient information Heteromer；Protein × 9 PDB declaration: nonameric（9） Consistent with protein count |
Chain C
2–108（107 aa）
Chain D
2–108（107 aa）
Chain G
2–108（107 aa）
Chain H
2–108（107 aa）
Chain I
2–108（107 aa）
|
Mutation：C178S Mutation：C178S Mutation：C178S Mutation：C178S Mutation：C178S | No recorded non-water small molecule | ELECTRON MICROSCOPY | mmCIF provides none of the parsed conditions | Resolution 2.90 Å |
| 21KS A Wnt3a/Fzd8-CRD/LRP6-E3E4-LA complex with FKBP Deposited 2025-12-17 | Assembly 1 Insufficient information Heteromer；Protein × 9 PDB declaration: nonameric（9） Consistent with protein count |
Chain C
2–108（107 aa）
Chain D
2–108（107 aa）
Chain G
2–108（107 aa）
Chain H
2–108（107 aa）
Chain I
2–108（107 aa）
|
Mutation：C178S Mutation：C178S Mutation：C178S Mutation：C178S Mutation：C178S | No recorded non-water small molecule | ELECTRON MICROSCOPY | mmCIF provides none of the parsed conditions | Resolution 3.01 Å |
| 21KT Wnt3a signalosome extracellular complex Deposited 2025-12-17 | Assembly 1 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric（8） Consistent with protein count |
Chain C
2–108（107 aa）
Chain D
2–108（107 aa）
Chain G
2–108（107 aa）
Chain H
2–108（107 aa）
|
Mutation：Q159A,E161A,C178S,Q221A Mutation：Q159A,E161A,C178S,Q221A Mutation：Q159A,E161A,C178S,Q221A Mutation：Q159A,E161A,C178S,Q221A | No recorded non-water small molecule | ELECTRON MICROSCOPY | mmCIF provides none of the parsed conditions | Resolution 3.33 Å |
| 2DG3 Wildtype FK506-binding protein complexed with Rapamycin Deposited 2006-03-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；30% PEG MME 2000, 0.2M Ammonium sulphate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.228 |
| 2DG4 FK506-binding protein mutant WF59 complexed with Rapamycin Deposited 2006-03-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；298 K；30% PEG MME 2000, 0.2M Ammonium Sulphate, pH 4.6, VAPOR DIFFUSION, temperature 298K
|
Resolution 1.70 Å R-free 0.213 |
| 2DG9 FK506-binding protein mutant WL59 complexed with Rapamycin Deposited 2006-03-09 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：W59L | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；30% PEG MME 2000, 0.2M Ammonium Sulphate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.239 |
| 2FAP THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-(C16)-ETHOXY RAPAMYCIN COMPLEX INTERACTING WITH HUMA Deposited 1998-09-22 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | RAD C49-METHYL RAPAMYCIN × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 2.20 Å R-free 0.266 |
| 2FKE FK-506-BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818 Deposited 1993-01-27 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.72 Å |
| 2FKE FK-506-BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818 Deposited 1993-01-27 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 4 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.72 Å |
| 2ND5 Lysine dimethylated FKBP12 Deposited 2016-05-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.8；303 K
NMR sample composition
1.2 mM [U-99% 13C; U-99% 15N] entity-1, 30 mM sodium chloride-2, 3 mM DTT-3, 95% H2O/5% D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 2PPN Crystal structure of FKBP12 Deposited 2007-04-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
Fragment：fkbp12
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.9-2.1 M Sodium Maleonate
50 mM DMSO
Slow buffer exchange into 2.5 M
Sodium Maleoneate no DMSO,
in 10 minute steps for freezing, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 0.92 Å R-free 0.199 |
| 2PPO Crystal structure of E60A mutant of FKBP12 Deposited 2007-04-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：E61A | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.9-2.1 M Sodium Maleonate, 50 mM DMSO, Slow buffer exchange into 2.5 M Sodium Maleoneate no DMSO, in 10 minute steps for freezing, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.29 Å R-free 0.182 |
| 2PPP Crystal structure of E60Q mutant of FKBP12 Deposited 2007-04-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：E61Q | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；1.9-2.1 M Sodium Maleonate, 50 mM DMSO, Slow buffer exchange into 2.5 M Sodium Maleoneate no DMSO, in 10 minute steps for freezing, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 0.94 Å R-free 0.220 |
| 2RSE NMR structure of FKBP12-mTOR FRB domain-rapamycin complex structure determined based on PCS Deposited 2012-01-25 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | TB TERBIUM(III) ION × 2 | SOLUTION NMR |
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 0.15；Pressure ambient
NMR sample composition
0.3 mM FKBP12-1, 0.3 mM [U-98% 15N] FRB-2, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 3FAP ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP Deposited 1999-05-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | ARD C15-(R)-METHYLTHIENYL RAPAMYCIN × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；20% PEG8000, 10% MPD, 0.1 M TRIS-HCL PH 8.5, pH 8.00
|
Resolution 1.85 Å R-free 0.273 |
| 3H9R Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin Deposited 2009-04-30 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
Fragment：FKBP12
|
Not recorded | TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine × 1 SO4 SULFATE ION × 5 PG4 TETRAETHYLENE GLYCOL × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；30% PEG 3350; 0.25M Ammonium sulphate; 0.1M Bis-Tris, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.35 Å R-free 0.256 |
| 3MDY Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189 Deposited 2010-03-31 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
Fragment：FKBP12
|
Not recorded | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；20% PEG 3350, 0.2M Na Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.05 Å R-free 0.255 |
| 3MDY Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189 Deposited 2010-03-31 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
1–108（108 aa）
Fragment：FKBP12
|
Not recorded | LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；20% PEG 3350, 0.2M Na Malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
|
Resolution 2.05 Å R-free 0.255 |
| 4DH0 X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin? Deposited 2012-01-27 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | MR8 28-O-Methylrapamycin × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.7；298 K；35% ammonium sulphate, 0.1M Na/K phosphate, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.10 Å R-free 0.257 |
| 4FAP ATOMIC STRUCTURES OF THE RAPAMYCIN ANALOGS IN COMPLEX WITH BOTH HUMAN FKBP12 AND FRB DOMAIN OF FRAP Deposited 1999-05-06 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–107（107 aa）
|
Not recorded | ARD C15-(R)-METHYLTHIENYL RAPAMYCIN × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 8；20% PEG8000, 10% MPD, 0.1 M TRIS-HCL PH 8.5, pH 8.0
|
Resolution 2.80 Å R-free 0.266 |
| 4IPX Analyzing the visible conformational substates of the FK506 binding protein FKBP12 Deposited 2013-01-10 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V, H87V | MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；298 K；1.7 M sodium malonate, pH 7.0, 0.1 M HEPES, pH 7.4, 5% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.217 |
| 4N19 Structural basis of conformational transitions in the active site and 80 s loop in the FK506 binding protein FKBP12 Deposited 2013-10-03 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V, G89P | SO4 SULFATE ION × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.20 Å R-free 0.180 |
| 4ODP Structure of SlyD delta-IF from Thermus thermophilus in complex with S2-W23A peptide Deposited 2014-01-10 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
85–97（13 aa）
Fragment：SEE REMARK 999
|
Not recorded | CL CHLORIDE ION × 1 CA CALCIUM ION × 4 NI NICKEL (II) ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；28% PEG400, 0.1 M HEPES, pH 7.5, 0.2 M calcium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.202 |
| 4ODQ Structure of SlyD delta-IF from Thermus thermophilus in complex with S3 peptide Deposited 2014-01-10 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
85–97（13 aa）
Fragment：SEE REMARK 999
|
Not recorded | CL CHLORIDE ION × 1 CA CALCIUM ION × 4 NI NICKEL (II) ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；25% PEG6000, 0.1 M Tris-HCl, pH 8.0, 0.2 M calcium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.213 |
| 4ODR Structure of SlyD delta-IF from Thermus thermophilus in complex with FK506 Deposited 2014-01-10 | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
85–97（13 aa）
Fragment：SEE REMARK 999
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 ZN ZINC ION × 2 CL CHLORIDE ION × 1 GOL GLYCEROL × 4 ACT ACETATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG6000, 0.1 M sodium acetate, pH 5.0, 0.2 M zinc chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.93 Å R-free 0.170 |
| 4ODR Structure of SlyD delta-IF from Thermus thermophilus in complex with FK506 Deposited 2014-01-10 | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
85–97（13 aa）
Fragment：SEE REMARK 999
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 ZN ZINC ION × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG6000, 0.1 M sodium acetate, pH 5.0, 0.2 M zinc chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.93 Å R-free 0.170 |
| 5I7P Crystal structure of Fkbp12-IF(SlyD), a chimeric protein of human Fkbp12 and the insert in flap domain of Ecoli SlyD Deposited 2016-02-18 | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–84（83 aa）
Chain A
98–108（11 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20 % PEG3350, 0.1 M MgCl2, 0.1 M Hepes pH 7.5
|
Resolution 2.00 Å R-free 0.248 |
| 5I7Q Crystal structure of Fkbp12-IF(SlpA), a chimeric protein of human Fkbp12 and the insert in flap domain of Ecoli SlpA Deposited 2016-02-18 | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–84（83 aa）
Chain A
97–108（12 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25 % PEG1500, 10 % isopropanol, 0.1 M CaCl2, 0.1 M Mes pH 6.5
|
Resolution 1.90 Å R-free 0.238 |
| 6I1S Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 Deposited 2018-10-30 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | E26 (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione × 1 EDO 1,2-ETHANEDIOL × 7 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.05M ammonium sulfate, 30% pentaerythritol ethoxylate 15/4, 0.1M bis-tris pH 6.5
|
Resolution 1.52 Å R-free 0.193 |
| 6M4U Crystal structure of FKBP-FRB T2098L mutant in complex with rapamycin Deposited 2020-03-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 ZN ZINC ION × 8 CL CHLORIDE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM cacodylic acid buffer (pH 6.5), 350 mM zinc acetate and 8% (w/v) isopropanol
|
Resolution 2.20 Å R-free 0.258 |
| 6M4U Crystal structure of FKBP-FRB T2098L mutant in complex with rapamycin Deposited 2020-03-09 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain E
1–108（108 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 ZN ZINC ION × 6 CL CHLORIDE ION × 3 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM cacodylic acid buffer (pH 6.5), 350 mM zinc acetate and 8% (w/v) isopropanol
|
Resolution 2.20 Å R-free 0.258 |
| 6M4V Crystal structure of MBP fused split FKBP in complex with rapamycin Deposited 2020-03-09 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–32（32 aa）
Chain B
33–108（76 aa）
|
Mutation：K-131A, N-197A, E-198A, K-287A, D-288A | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Na-HEPES buffer (pH 7.5), 20% (w/v) PEG 8000
|
Resolution 2.92 Å R-free 0.298 |
| 6M4V Crystal structure of MBP fused split FKBP in complex with rapamycin Deposited 2020-03-09 | Assembly 2 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
1–32（32 aa）
Chain D
33–108（76 aa）
|
Mutation：K-131A, N-197A, E-198A, K-287A, D-288A | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Na-HEPES buffer (pH 7.5), 20% (w/v) PEG 8000
|
Resolution 2.92 Å R-free 0.298 |
| 6M4W Crystal structure of MBP fused split FKBP-FRB T2098L mutant in complex with rapamycin Deposited 2020-03-09 | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain A
1–32（32 aa）
Chain D
33–108（76 aa）
|
Mutation：D-288A, K-287A, E-198A, N-197A, K-131A | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl buffer (pH 7.0), 200 mM calcium acetate and 20% (w/v) PEG 3000
|
Resolution 3.11 Å R-free 0.278 |
| 6M4W Crystal structure of MBP fused split FKBP-FRB T2098L mutant in complex with rapamycin Deposited 2020-03-09 | Assembly 2 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain B
1–32（32 aa）
Chain E
33–108（76 aa）
|
Mutation：D-288A, K-287A, E-198A, N-197A, K-131A | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl buffer (pH 7.0), 200 mM calcium acetate and 20% (w/v) PEG 3000
|
Resolution 3.11 Å R-free 0.278 |
| 6M4W Crystal structure of MBP fused split FKBP-FRB T2098L mutant in complex with rapamycin Deposited 2020-03-09 | Assembly 3 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
1–32（32 aa）
Chain F
33–108（76 aa）
|
Mutation：D-288A, K-287A, E-198A, N-197A, K-131A | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl buffer (pH 7.0), 200 mM calcium acetate and 20% (w/v) PEG 3000
|
Resolution 3.11 Å R-free 0.278 |
| 6OQA Crystal structure of CEP250 bound to FKBP12 in the presence of FK506-like novel natural product Deposited 2019-04-26 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–108（108 aa）
Chain B
1–108（108 aa）
|
Not recorded | 60Z (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione × 2 EDO 1,2-ETHANEDIOL × 13 PEG DI(HYDROXYETHYL)ETHER × 7 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 2 PGE TRIETHYLENE GLYCOL × 3 PG4 TETRAETHYLENE GLYCOL × 3 MG MAGNESIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES, pH 7.0, 0.2 M sodium malonate, 21% PEG3350
|
Resolution 2.20 Å R-free 0.256 |
| 6OQA Crystal structure of CEP250 bound to FKBP12 in the presence of FK506-like novel natural product Deposited 2019-04-26 | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain E
1–108（108 aa）
Chain F
1–108（108 aa）
|
Not recorded | 60Z (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione × 2 EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 3 PGE TRIETHYLENE GLYCOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 MLA MALONIC ACID × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES, pH 7.0, 0.2 M sodium malonate, 21% PEG3350
|
Resolution 2.20 Å R-free 0.256 |
| 6VCU Homo sapiens FKBP12 protein bound with APX879 in P32 space group Deposited 2019-12-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | ACT ACETATE ION × 2 R27 N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；2.5M Ammonium sulfate, 0.1M Sodium acetate trihydrate
|
Resolution 1.69 Å R-free 0.196 |
| 6VCU Homo sapiens FKBP12 protein bound with APX879 in P32 space group Deposited 2019-12-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | ACT ACETATE ION × 2 R27 N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；2.5M Ammonium sulfate, 0.1M Sodium acetate trihydrate
|
Resolution 1.69 Å R-free 0.196 |
| 6VCU Homo sapiens FKBP12 protein bound with APX879 in P32 space group Deposited 2019-12-23 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
1–108（108 aa）
|
Not recorded | R27 N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；2.5M Ammonium sulfate, 0.1M Sodium acetate trihydrate
|
Resolution 1.69 Å R-free 0.196 |
| 6VCU Homo sapiens FKBP12 protein bound with APX879 in P32 space group Deposited 2019-12-23 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain D
1–108（108 aa）
|
Not recorded | ACT ACETATE ION × 1 R27 N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；2.5M Ammonium sulfate, 0.1M Sodium acetate trihydrate
|
Resolution 1.69 Å R-free 0.196 |
| 6YF0 FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution Deposited 2020-03-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | 818 18-HYDROXYASCOMYCIN × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；2.2 M AmSO4, 0.2 M NaThiocyanate
|
Resolution 1.55 Å R-free 0.257 |
| 6YF1 FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution Deposited 2020-03-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | OP8 (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M AmSO4, 0.2 M CdCl2
|
Resolution 1.12 Å R-free 0.163 |
| 6YF2 FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution Deposited 2020-03-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | OP5 (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone × 1 CD CADMIUM ION × 1 CL CHLORIDE ION × 2 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1.9 M AmSO4, 0.15 M CdCl2
|
Resolution 1.03 Å R-free 0.149 |
| 6YF3 FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution Deposited 2020-03-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | OOZ (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone × 1 CD CADMIUM ION × 1 CL CHLORIDE ION × 2 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M AmSO4, 0.2 M CdCl2
|
Resolution 1.00 Å R-free 0.158 |
| 7U8D FKBP12 mutant V55G bound to Rapa*-3Z Deposited 2022-03-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：V55G | LWR (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；sodium tartrate, PEG 3350
|
Resolution 1.39 Å R-free 0.172 |
| 7U8D FKBP12 mutant V55G bound to Rapa*-3Z Deposited 2022-03-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
2–108（107 aa）
|
Mutation：V55G | LWR (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；sodium tartrate, PEG 3350
|
Resolution 1.39 Å R-free 0.172 |
| 8CHI Human FKBP12 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2023-02-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | 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；1.4M Na/K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.214 |
| 8CHI Human FKBP12 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2023-02-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
2–108（107 aa）
|
Mutation：C22V | 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 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.4M Na/K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.214 |
| 8CHJ Human FKBP12 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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | UQI (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 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.205 |
| 8CHJ Human FKBP12 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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
2–108（107 aa）
|
Mutation：C22V | UQI (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；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.205 |
| 8CHJ Human FKBP12 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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
2–108（107 aa）
|
Mutation：C22V | UQI (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 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.205 |
| 8CHJ Human FKBP12 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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain D
2–108（107 aa）
|
Mutation：C22V | UQI (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；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.70 Å R-free 0.205 |
| 8CHK Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2023-02-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | 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；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.233 |
| 8CHK Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2023-02-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
2–108（107 aa）
|
Mutation：C22V | 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；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.233 |
| 8CHK Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one Deposited 2023-02-08 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
2–108（107 aa）
|
Mutation：C22V | 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 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.55 Å R-free 0.233 |
| 8CHL Human FKBP12 in complex with (1S,5S,6R)-9-((3,5-dichlorophenyl)sulfonyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,9-diazabicyclo[4.2.1]nonan-2-one Deposited 2023-02-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | USV (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 3 CD CADMIUM ION × 4 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M ammonium sulfate, 0.2 M cadmium sulfate
|
Resolution 1.40 Å R-free 0.213 |
| 8CHL Human FKBP12 in complex with (1S,5S,6R)-9-((3,5-dichlorophenyl)sulfonyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,9-diazabicyclo[4.2.1]nonan-2-one Deposited 2023-02-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
2–108（107 aa）
|
Mutation：C22V | USV (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 GOL GLYCEROL × 1 CD CADMIUM ION × 3 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M ammonium sulfate, 0.2 M cadmium sulfate
|
Resolution 1.40 Å R-free 0.213 |
| 8CHM Human FKBP12 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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | 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 DMS DIMETHYL SULFOXIDE × 1 CD CADMIUM ION × 2 CL CHLORIDE ION × 6 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.1 M ammonium sulfate, 0.2 M cadmium chloride, 0.1M HEPES-NaOH pH 7.5
|
Resolution 1.12 Å R-free 0.145 |
| 8ER6 FKBP12-FRB in Complex with Compound 11 Deposited 2022-10-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | XYU (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 2.81 Å R-free 0.224 |
| 8ER6 FKBP12-FRB in Complex with Compound 11 Deposited 2022-10-11 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
2–108（107 aa）
|
Not recorded | XYU (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 2.81 Å R-free 0.224 |
| 8ER6 FKBP12-FRB in Complex with Compound 11 Deposited 2022-10-11 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain E
2–108（107 aa）
|
Not recorded | XYU (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 2.81 Å R-free 0.224 |
| 8ER7 FKBP12-FRB in Complex with Compound 12 Deposited 2022-10-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | XZ3 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 3.07 Å R-free 0.279 |
| 8ER7 FKBP12-FRB in Complex with Compound 12 Deposited 2022-10-11 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
2–108（107 aa）
|
Not recorded | XZ3 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 3.07 Å R-free 0.279 |
| 8ER7 FKBP12-FRB in Complex with Compound 12 Deposited 2022-10-11 | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain E
2–108（107 aa）
|
Not recorded | XZ3 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5
|
Resolution 3.07 Å R-free 0.279 |
| 8ERA RMC-5552 in complex with mTORC1 and FKBP12 Deposited 2022-10-11 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain B
2–108（107 aa）
|
Not recorded | XZ9 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one × 1 XYU (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone × 1 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.86 Å |
| 8JCU Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495 (dimerization mode I) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8JCV Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495 (dimerization mode II) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
18–108（91 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 8JCW Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495 and NAM563 (dimerization mode I) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 CLR CHOLESTEROL × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 8JCX Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495 and NAM563 (dimerization mode II) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 8JCY Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495, NAM563, and LY2389575 (dimerization mode I) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 CLR CHOLESTEROL × 7 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 8JCZ Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of LY341495, NAM563, and LY2389575 (dimerization mode III) Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 8JD0 Cryo-EM structure of mGlu2-mGlu3 heterodimer in presence of NAM563 Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 J9R 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide × 1 CLR CHOLESTEROL × 9 GLU GLUTAMIC ACID × 1 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 8JD1 Cryo-EM structure of mGlu2-mGlu3 heterodimer in Rco state Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | GLU GLUTAMIC ACID × 2 CLR CHOLESTEROL × 7 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.70 Å |
| 8JD2 Cryo-EM structure of G protein-free mGlu2-mGlu3 heterodimer in Acc state Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | GLU GLUTAMIC ACID × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8JD4 Cryo-EM structure of G protein-free mGlu2-mGlu4 heterodimer in Acc state Deposited 2023-05-12 | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain 2
2–108（107 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 GLU GLUTAMIC ACID × 2 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.90 Å |
| 8JGA Cryo-EM structure of Mi3 fused with FKBP Deposited 2023-05-20 | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Not recorded | No recorded non-water small molecule | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.68 Å |
| 8PDF FKBP12 in complex with PROTAC 6a2 Deposited 2023-06-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C23V | Y5Q (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.36 Na/K tartrate, 0.2M ammonium citrate, 0.1M MES pH 6.5
|
Resolution 1.20 Å R-free 0.176 |
| 8POD Crystal structure of the kinase domain of ACVR1 (ALK2) in complex with FKBP12 and MU1700 Deposited 2023-07-04 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | 7IO 6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine × 1 F FLUORIDE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 7.5, 0.2M sodium fluoride
|
Resolution 2.59 Å R-free 0.255 |
| 8PPZ Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR Deposited 2023-07-10 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
2–108（107 aa）
|
Mutation：C22V | 0AN (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one × 1 CA CALCIUM ION × 4 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；10% PEG8000, 0.1 M HEPES pH 7.5, 0.2 M calcium actetate
|
Resolution 1.85 Å R-free 0.238 |
| 8X6P Isomerase Protein Deposited 2023-11-21 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；300 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 1.05 Å R-free 0.224 |
| 8X6P Isomerase Protein Deposited 2023-11-21 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；300 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 1.05 Å R-free 0.224 |
| 8XI9 Crystal structure of FRB-FKBP fusion protein in complex with rapamycin Deposited 2023-12-19 | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；4.4M Sodium Acetate
|
Resolution 1.85 Å R-free 0.218 |
| 9CHU Cryo-EM structure of calcineurin fused beta2 adrenergic receptor in norepinephrine bound inactive state Deposited 2024-07-02 | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
1–108（108 aa）
|
Not recorded | E5E Noradrenaline × 1 FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.49 Å |
| 9CHV cryo-EM structure of calcineurin-fused beta2 adrenergic receptor in apo state Deposited 2024-07-02 | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
1–108（108 aa）
|
Not recorded | FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.95 Å |
| 9CHX cryo-EM structure of calcineurin-fused beta2 adrenergic receptor in carazolol bound inactive state Deposited 2024-07-02 | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
Chain C
1–108（108 aa）
|
Not recorded | CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol × 1 FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 | ELECTRON MICROSCOPY |
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 9CO5 Crystal Structure of Macrocycle mediated complex of FKBP12 and MAPRE1 Deposited 2024-07-16 | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | A1AZI (5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；1.5 M LiSO4, 0.1 M CH3COONa pH 4.6
|
Resolution 2.77 Å R-free 0.225 |
| 9DCW FKBP1a (FKBP12) co-crystal structure with macrocycle molecular glue Deposited 2024-08-27 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | A1AZI (5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M CHES, 30% PEG3K (pH 9.5)
|
Resolution 1.72 Å R-free 0.252 |
| 9DTW Co-crystal structure of the ternary complex of human FKBP12, QDPR and Compound 4 Deposited 2024-10-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | GOL GLYCEROL × 1 CL CHLORIDE ION × 1 A1BB9 (2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M TRIS-HCL PH 7, 0.2 M CALCIUM ACETATE
HYDRATE, 20 % (W/V) PEG 3000 (MCSG SCREEN 1, CONDITION C11); 1:1:1 FKBP12:QDPR:MOTHER LIQUOR PLUS EQUIMOLAR COMPOUND IN 200-NL DROP. COMPLEX CONCENTRATED TO 10 MG/ML
|
Resolution 1.39 Å R-free 0.214 |
| 9DU1 Co-crystal structure of the ternary complex of human FKBP12, BRD9 bromo domain and Compound 1 Deposited 2024-10-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric（8） Consistent with protein count |
Chain A
1–108（108 aa）
Chain B
1–108（108 aa）
Chain C
1–108（108 aa）
Chain D
1–108（108 aa）
|
Not recorded | A1BB8 4-[4-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-6-({1-[(2R)-2-{[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-N-ethylpiperazine-1-carboxamide × 4 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M HEPES PH 7.5, 20% PEG 8000 (MCSG SCREEN 1, CONDITION A1); 1:1:1 FKBP12:BRD9:MOTHER LIQUOR PLUS
EQUIMOLAR COMPOUND IN 200-NL DROP. COMPLEX CONCENTRATED TO 10 MG/ML
|
Resolution 2.01 Å R-free 0.259 |
| 9LYG Crystal structure of FKBP12 complexed with Small Molecule Anchor for Protein-201 Deposited 2025-02-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | A1L7S 5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M Tris-HCl (pH8.0), 3.0 M Ammonium sulfate
|
Resolution 1.26 Å R-free 0.188 |
| 9QW8 FKBP12 in complex with bifunctional ligand 1ad and the first bromodomain of BRD4 Deposited 2025-04-14 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
2–108（107 aa）
|
Mutation：C22V | A1JAZ ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.80 Å R-free 0.243 |
| 9QW8 FKBP12 in complex with bifunctional ligand 1ad and the first bromodomain of BRD4 Deposited 2025-04-14 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
2–108（107 aa）
|
Mutation：C22V | A1JAZ ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.80 Å R-free 0.243 |
| 9R5N FKBP12 in complex with binfunctional ligand b3c and the first bromodomain of BRD4 Deposited 2025-05-09 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain D
2–108（107 aa）
|
Mutation：C23V | A1JCU ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 0.2M ammonium thiocyanate, 0.1 M Tris-HCl pH 8.8
|
Resolution 3.00 Å R-free 0.312 |
| 9R5N FKBP12 in complex with binfunctional ligand b3c and the first bromodomain of BRD4 Deposited 2025-05-09 | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain C
2–108（107 aa）
|
Mutation：C23V | A1JCU ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 0.2M ammonium thiocyanate, 0.1 M Tris-HCl pH 8.8
|
Resolution 3.00 Å R-free 0.312 |
| 9RDA Cocrystal structure of Zilurgisertib bound to the ALK2-FKBP12 complex Deposited 2025-06-02 | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain B
2–108（107 aa）
|
Not recorded | A1JFB Zilurgisertib × 1 EDO 1,2-ETHANEDIOL × 14 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；protein: reservoir 2:1
Crystallization Reservoir Solution = 0.24M Ammonium Sulphate, 0.1M Hepes pH 7.0, 28% PEG3350
Crystallization Protein Solution = Alk2-FKBP12 at 7.0 mg/ml in 50 mM Tris, 150 mM NaCl, 2 mM TCEP, pH 7.0 concentrated in the presence of 2.5 mM AMPPNP and 20 mM MgCl2
cryo condition: 10% ethyleneglycol for 2 min
|
Resolution 1.75 Å R-free 0.224 |
| 9W8H Isomerase Structure at 140K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.275 |
| 9W8H Isomerase Structure at 140K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.275 |
| 9W8I Isomerase at 160K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.280 |
| 9W8I Isomerase at 160K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.280 |
| 9W8K Isomerase at 180K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.279 |
| 9W8K Isomerase at 180K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.279 |
| 9W8L Isomerase at 200K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.311 |
| 9W8L Isomerase at 200K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.311 |
| 9W8M Isomerase at 240K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.270 |
| 9W8M Isomerase at 240K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.270 |
| 9W8N Isomerase at 290K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.262 |
| 9W8N Isomerase at 290K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.262 |
| 9W8O Isomerase at 285K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.261 |
| 9W8O Isomerase at 285K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.261 |
| 9W8P Isomerase at 260K Deposited 2025-08-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.246 |
| 9W8P Isomerase at 260K Deposited 2025-08-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.246 |
| 9WH0 Isomerase at 100K Deposited 2025-08-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.240 |
| 9WH0 Isomerase at 100K Deposited 2025-08-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.240 |
| 9WH2 Isomerase Structure at 280K Deposited 2025-08-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.234 |
| 9WH2 Isomerase Structure at 280K Deposited 2025-08-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；NaCl, Ammonium Sulfate, TRIS
|
Resolution 2.00 Å R-free 0.234 |
| 9WH5 Isomerase at 120K Deposited 2025-08-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.252 |
| 9WH5 Isomerase at 120K Deposited 2025-08-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.252 |
| 9WH6 Isomerase at 300K Deposited 2025-08-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.282 |
| 9WH6 Isomerase at 300K Deposited 2025-08-25 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–108（108 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；Ammonium Sulfate, Sodium Chloride, TRIS
|
Resolution 2.00 Å R-free 0.282 |