MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl- 3-(5-methyloxazol-2-YL)BUT-1-yn-1-yl)-6,7-dihydro-5H-5,7- METHANOBENZO[C]IMIDAZO[1,2-A]AZEPINE-2,3-dicarboxamide)

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).

Ligands and binding sites

• 9X4 · (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide · ligand · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1637 Ų buried · 16 hydrogen bonds · protein-protein

Compared structures

• 5W5Q · MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-y… · the same entry in another collection · chain A against A, TM-score 1.00
• O95819 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.94

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 O95819
• Elsewhere: RCSB PDB 5W5Q · PDBe 5W5Q · UniProt O95819