Research workbench
Crystal structure of human gac in complex with inhibitor UPGL00012
Analyse Crystal structure of human gac in complex with inhibitor UPGL00012 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UJG
- Type
- protein
- Length
- 3,280 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutaminase kidney isoform, mitochondrial
- EC
- 3.5.1.2
- UniProt
- O94925
- Ligands
- Q9A
- Pockets
- 19 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Glutaminase kidney isoform, mitochondrial (EC 3.5.1.2) | protein | 410 | 46% helix, 11% strand | O94925 |
Ligands and binding sites
- Q9A · N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide · ligand · 4 copies · chains C, H, D, G, B, E, A, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1055 | 0.82 | 0.83 | 115 | empty |
| 2 | 1002 | 0.82 | 0.83 | 109 | empty |
| 3 | 918 | 0.82 | 0.83 | 90 | Q9A |
| 4 | 1078 | 0.80 | 0.81 | 90 | Q9A |
| 5 | 994 | 0.80 | 0.82 | 94 | empty |
Interfaces
16 interfaces between chains.
- C–F · 1985 Ų buried · 21 hydrogen bonds · protein-protein
- D–E · 1971 Ų buried · 26 hydrogen bonds · protein-protein
- A–H · 1939 Ų buried · 24 hydrogen bonds · protein-protein
- B–G · 1921 Ų buried · 24 hydrogen bonds · protein-protein
- B–E · 700 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6UJG · Crystal structure of human GAC in complex with inhibitor UPGL00012 · the same entry in another collection · chain H against H, TM-score 1.00
- O94925 · AlphaFold monomer V2.0 prediction for glutaminase kidney isoform, mitochondrial (O94925) · a predicted model of the same protein · chain H 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 6UJG · PDBe 6UJG · UniProt O94925
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