Crystal structure of ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1- (5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-YL)PROPYL)-4-methyl-3,4-dihydro- 2H-BENZO[B][1,4]OXAZINE-8-sulfonamide

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 12% strand (DSSP).

Ligands and binding sites

• TTP · Thymidine-5'-triphosphate · ligand · 2 copies · chains A, B
• EJ6 · 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1602 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 6LKM · Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P23921 · AlphaFold monomer V2.0 prediction for ribonucleoside-diphosphate reductase large subunit… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P23921
• Elsewhere: RCSB PDB 6LKM · PDBe 6LKM · UniProt P23921