Crystal structure of glutaminase C in complex with inhibitor 2-phenyl- N-{5-[4-({5-[(PHENYLACETYL)AMINO]-1,3,4-thiadiazol-2-YL}AMINO) piperidin-1-yl]-1,3,4-thiadiazol-2-YL}ACETAMIDE (upgl-00004)

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 11% strand (DSSP).

Ligands and binding sites

• B4A · 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide · ligand · 2 copies · chains A, C

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

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• B–D · 2052 Ų buried · 28 hydrogen bonds · protein-protein
• A–C · 2012 Ų buried · 30 hydrogen bonds · protein-protein
• A–B · 503 Ų buried · 8 hydrogen bonds · protein-protein
• C–D · 222 Ų buried · 4 hydrogen bonds · protein-protein
• B–C · 188 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5WJ6 · Crystal structure of glutaminase C in complex with inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
• O94925 · AlphaFold monomer V2.0 prediction for glutaminase kidney isoform, mitochondrial (O94925) · 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 O94925
• Elsewhere: RCSB PDB 5WJ6 · PDBe 5WJ6 · UniProt O94925