Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 40% strand (DSSP).

Ligands and binding sites

• R27 · N'-[(3s,4r,5s,8r,9e,12s,14s,15r,16s,18r,19r,26as)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4, 10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23, 24,25,26,26A-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide · 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.

Interfaces

1 interface between chains.

• A–B · 389 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6VCV · Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group · the same entry in another collection · chain A against A, TM-score 1.00
• Q4WLV6 · AlphaFold monomer V2.0 prediction for FK506-binding protein 1A (Q4WLV6) · 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 Q4WLV6
• Elsewhere: RCSB PDB 6VCV · PDBe 6VCV · UniProt Q4WLV6