FK506 binding protein complexed with fkb-001

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 39% strand (DSSP).

Ligands and binding sites

• 001 · 1-[2,2-difluoro-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester · ligand · 3 copies · chains A, B, D
• SO4 · Sulfate ion · ion · 2 copies · chains B, A, D
• GOL · Glycerol · additive · chains A

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.

Interfaces

3 interfaces between chains.

• B–D · 328 Ų buried · 4 hydrogen bonds · protein-protein
• A–B · 321 Ų buried · 3 hydrogen bonds · protein-protein
• A–D · 307 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 1J4R · FK506 binding protein complexed with fkb-001 · the same entry in another collection · chain A against A, TM-score 1.00
• P62942 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP1A (P62942) · 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 P62942
• Elsewhere: RCSB PDB 1J4R · PDBe 1J4R · UniProt P62942