MolNFT v1 · #96294 · protein
Increasing the efficiency efficiency of ligands for the FK506-binding protein 51 by conformational control: complex of FKBP51 with compound (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4- DIMETHOXYPHENOXY)ETHYL]-3,10-DIAZABICYCLO[4.3.1]DECAN-2-one
4JFJ · Peptidyl-prolyl cis-trans isomerase FKBP5: “Increasing the efficiency efficiency of ligands for the FK506-binding protein 51 by conformational control…”. X-ray diffraction, 1 ligand (1KU), 1 pocket (best druggability 0.36). MolNFT…
- PDB
- 4JFJ
- Type
- protein
- Length
- 128 residues
- Chains
- 1
- 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
- 1KU
- Pockets
- 1 · best druggability 0.36
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptidyl-prolyl cis-trans isomerase FKBP5 (EC 5.2.1.8) | protein | 128 | 16% helix, 36% strand | Q13451 |
Ligands and binding sites
- 1KU · (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 56 | 0.36 | 0.78 | 16 | 1KU |
Compared structures
- 4JFJ · Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by… · 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 A against A, TM-score 0.98
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 4JFJ · PDBe 4JFJ · UniProt Q13451
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