Crystal structure of human gac in complex with inhibitor UPGL_00009: 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4- thiadiazol- 2-YL]PYRROLIDIN-3-YL]AMINO]-1,3,4-thiadiazol-2- YL]ETHANAMIDE

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 11% strand (DSSP).

Ligands and binding sites

• 5XX · 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide · ligand · 2 copies · chains A, D

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

Pockets

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

Interfaces

5 interfaces between chains.

• B–C · 2062 Ų buried · 33 hydrogen bonds · protein-protein
• A–D · 2021 Ų buried · 26 hydrogen bonds · protein-protein
• C–D · 239 Ų buried · 4 hydrogen bonds · protein-protein
• B–D · 208 Ų buried · 1 hydrogen bond · protein-protein
• A–B · 171 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5FI2 · Crystal structure of human GAC in complex with inhibitor UPGL_00009… · 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 5FI2 · PDBe 5FI2 · UniProt O94925