structure of CavAb in complex with efonidipine

Structure

x-ray diffraction · resolution 3 · 2 distinct chains · 79% helix, 0% strand (DSSP).

Ligands and binding sites

• MC3 · 1,2-dimyristoyl-rac-glycero-3-phosphocholine · ligand · 4 copies · chains A, B, C, D
• PX4 · 1,2-dimyristoyl-sn-glycero-3-phosphocholine · ligand · 4 copies · chains A, D, B, C
• G3P · Sn-glycerol-3-phosphate · ligand · 4 copies · chains A, B, C, D
• C9X · 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate · ligand · chains A, B, C, D
• CA · Calcium ion · metal · 2 copies · chains A, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 2623 Ų buried · 26 hydrogen bonds · protein-protein
• C–D · 2566 Ų buried · 24 hydrogen bonds · protein-protein
• A–D · 2492 Ų buried · 22 hydrogen bonds · protein-protein
• B–C · 2478 Ų buried · 21 hydrogen bonds · protein-protein
• A–C · 290 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6JUH · Structure of cavab in complex with efonidipine · the same entry in another collection · chain A against A, TM-score 1.00

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 A8EVM5
• Elsewhere: RCSB PDB 6JUH · PDBe 6JUH · UniProt A8EVM5