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Crystal structure of human gac in complex with inhibitor UPGL_00015: 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4- thiadiazol-2-YL]OXY]PYRROLIDIN-1-yl]-1,3,4-thiadiazol-2-YL]ETHANAMIDE

Analyse Crystal structure of human gac in complex with inhibitor UPGL_00015… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5FI7
Type: protein
Length: 1,640 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutaminase kidney isoform, mitochondrial
UniProt: O94925
Ligands: 5XZ
Pockets: 15 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Glutaminase kidney isoform, mitochondrial	protein	410	47% helix, 10% strand	O94925

Ligands and binding sites

5XZ · 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide · ligand · 2 copies · chains A, C

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	666	0.73	0.80	54	empty
2	424	0.72	0.83	59	empty
3	55	0.69	0.97	23	empty
4	357	0.69	0.82	47	empty
5	392	0.69	0.81	47	empty

Interfaces

5 interfaces between chains.

B–D · 1950 Å² buried · 30 hydrogen bonds · protein-protein
A–C · 1933 Å² buried · 28 hydrogen bonds · protein-protein
C–D · 185 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 173 Å² buried · 2 hydrogen bonds · protein-protein
A–B · 100 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5FI7 · Crystal structure of human GAC in complex with inhibitor UPGL_00015… · 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 5FI7 · PDBe 5FI7 · UniProt O94925

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