MolNFT v1 · #173350 · protein
Structure of the FKBP51FK1 domain in complex with the macrocyclic safit analogue 55
7AWX · Peptidyl-prolyl cis-trans isomerase FKBP5: “Structure of the FKBP51FK1 domain in complex with the macrocyclic safit analogue 55”. X-ray diffraction, 1 ligand (S5W), 4 pockets (best druggability 0.59). MolNFT v1 #173350 on GenesisL1…
- 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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