Crystal structure of a human calcineurin a - calcineurin B fusion bound to FKBP12 and fk-520

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).

Ligands and binding sites

• KXX · (3s,4r,5s,8r,9e,12s,14s,15r,16s,18r,19r,22r,26as)-8-ethyl-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-5,6,8,11,12,13,14,15,16,17,18,19, 24,25,26,26A-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone · ligand · chains A, B
• CA · Calcium ion · metal · 4 copies · chains A
• EDO · 1,2-ethanediol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 803 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 7U0T · Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and… · the same entry in another collection · chain A against A, TM-score 1.00
• P63098 · AlphaFold monomer V2.0 prediction for calcineurin subunit B type 1 (P63098) · a predicted model of the same protein · chain A against A, TM-score 0.81
• P48454 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase 2B catalytic… · a predicted model of the same protein · chain A against A, TM-score 0.35

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 P48454
• Every structure of UniProt P63098
• Every structure of UniProt Q0VDC6
• Elsewhere: RCSB PDB 7U0T · PDBe 7U0T · UniProt P48454 · UniProt P63098 · UniProt Q0VDC6