ADAMTS1 in complex with N-hydroxyformamide inhibitors of adam-TS4

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 17% strand (DSSP).

Ligands and binding sites

• QHF · N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide · ligand · 2 copies · chains A, B
• NI · Nickel (II) ion · metal · 14 copies · chains A, B
• CD · Cadmium ion · metal · 4 copies · chains A, B
• NA · Sodium ion · metal · 4 copies · chains A, B
• MG · Magnesium ion · metal · 3 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

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1026 Ų buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 disulfide (disulfide).

Compared structures

• 3Q2H · Adamts1 in complex with N-hydroxyformamide inhibitors of ADAM-TS4 · the same entry in another collection · chain A against A, TM-score 1.00
• Q9UHI8 · AlphaFold monomer V2.0 prediction for a disintegrin and metalloproteinase with… · a predicted model of the same protein · chain A 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 Q9UHI8
• Elsewhere: RCSB PDB 3Q2H · PDBe 3Q2H · UniProt Q9UHI8