MolNFT v1 · #121905 · protein
Crystal structure of human glutaminase C in complex with the inhibitor upgl-00019
5I94 · Glutaminase kidney isoform, mitochondrial: “Crystal structure of human glutaminase C in complex with the inhibitor upgl-00019”. X-ray diffraction, 1 ligand (69V), 12 pockets (best druggability 0.82). MolNFT v1 #121905 on GenesisL1…
- PDB
- 5I94
- 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
- EC
- 3.5.1.2
- UniProt
- O94925
- Ligands
- 69V
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Glutaminase kidney isoform, mitochondrial (EC 3.5.1.2) | protein | 410 | 48% helix, 11% strand | O94925 |
Ligands and binding sites
- 69V · 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide · ligand · 2 copies · chains A, D, B, 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1109 | 0.82 | 0.83 | 125 | empty |
| 2 | 1190 | 0.79 | 0.81 | 118 | empty |
| 3 | 1139 | 0.78 | 0.80 | 70 | 69V |
| 4 | 467 | 0.71 | 0.81 | 47 | empty |
| 5 | 434 | 0.70 | 0.81 | 45 | empty |
Interfaces
5 interfaces between chains.
- A–B · 2040 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 1988 Ų buried · 31 hydrogen bonds · protein-protein
- B–C · 634 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 619 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 13 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5I94 · Crystal structure of human glutaminase C in complex with the inhibitor UPGL-00019 · 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 5I94 · PDBe 5I94 · UniProt O94925
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