Crystal structure of CLAP1 BIR3 bound to T3226692

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 10% strand (DSSP).

Ligands and binding sites

• 1YH · (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 588 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 4LGU · Crystal structure of clAP1 BIR3 bound to T3226692 · the same entry in another collection · chain A against A, TM-score 1.00
• Q13490 · AlphaFold monomer V2.0 prediction for baculoviral iap repeat- containing protein 2… · a predicted model of the same protein · chain B 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 Q13490
• Elsewhere: RCSB PDB 4LGU · PDBe 4LGU · UniProt Q13490