MolNFT v1 · #89520 · protein
Evaluation of synthetic FK506 analogs as ligands for FKBP51 and FKBP52: complex of FKBP51 with (1R)-3-(3,4-dimethoxyphenyl)-1- phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-HYDROXYCYCLOHEXYL](OXO) ACETYL}PIPERIDINE-2-carboxylate
4DRO · Peptidyl-prolyl cis-trans isomerase FKBP5: “Evaluation of synthetic FK506 analogs as ligands for FKBP51 and FKBP52: complex of FKBP51 with…”. X-ray diffraction, 1 ligand (0MD), 1 pocket (best druggability 0.42). MolNFT v1 #89520 on…
- PDB
- 4DRO
- 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
- 0MD
- Pockets
- 1 · best druggability 0.42
Structure
x-ray diffraction · 1 distinct chain · 18% 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 | 18% helix, 36% strand | Q13451 |
Ligands and binding sites
- 0MD · {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid · 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 | 81 | 0.42 | 0.78 | 14 | 0MD |
Compared structures
- 4DRO · EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51… · 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 0.99
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 4DRO · PDBe 4DRO · UniProt Q13451
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