Research workbench
Structure of the FKBP51FK1 domain in complex with the macrocyclic safit analogue 55
Analyse Structure of the FKBP51FK1 domain in complex with the macrocyclic safit… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AWX
- Type
- protein
- Length
- 251 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptidyl-prolyl cis-trans isomerase FKBP5
- EC
- 5.2.1.8
- UniProt
- Q13451
- Ligands
- S5W
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptidyl-prolyl cis-trans isomerase FKBP5 (EC 5.2.1.8) | protein | 126 | 17% helix, 36% strand | Q13451 |
| B | Peptidyl-prolyl cis-trans isomerase FKBP5 (EC 5.2.1.8) | protein | 125 | 13% helix, 36% strand | Q13451 |
Ligands and binding sites
- S5W · Macrocyclic SAFit analogue 55 · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.59 | 0.76 | 43 | empty |
| 2 | 138 | 0.48 | 0.78 | 17 | S5W |
| 3 | 112 | 0.45 | 0.77 | 17 | S5W |
| 4 | 71 | 0.42 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 425 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7AWX · Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 · the same entry in another collection · chain A against A, TM-score 1.00
- Q13451 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP5 (Q13451) · a predicted model of the same protein · chain B against A, TM-score 0.97
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q13451
- Elsewhere: RCSB PDB 7AWX · PDBe 7AWX · UniProt Q13451
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