MolNFT v1 · #165513 · protein
Crystal structure of human FKBP51 FK1 domain A19T mutant in complex with SAFIT2
6TXX · Peptidyl-prolyl cis-trans isomerase FKBP5: “Crystal structure of human FKBP51 FK1 domain A19T mutant in complex with SAFIT2”. X-ray diffraction, 1 ligand (37K), 2 pockets (best druggability 0.66). MolNFT v1 #165513 on GenesisL1: 3D…
- PDB
- 6TXX
- Type
- protein
- Length
- 256 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
- 37K
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Peptidyl-prolyl cis-trans isomerase FKBP5 (EC 5.2.1.8) | protein | 128 | 17% helix, 35% strand | Q13451 |
Ligands and binding sites
- 37K · (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 587 | 0.66 | 0.76 | 46 | 37K |
| 2 | 52 | 0.39 | 0.80 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 137 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6TXX · CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 · the same entry in another collection · chain B against B, 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 0.99
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 6TXX · PDBe 6TXX · UniProt Q13451
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