MolNFT v1 · #92623 · protein
Kynurenine aminotransferase II inhibitors
4GE4 · KYNURENINE/ALPHA-aminoadipate aminotransferase…: “Kynurenine aminotransferase II inhibitors”. X-ray diffraction, 1 ligand (0KE), 7 pockets (best druggability 0.75). MolNFT v1 #92623 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4GE4
- Type
- protein
- Length
- 850 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial
- EC
- 2.6.1.39, 2.6.1.7
- UniProt
- Q8N5Z0
- Ligands
- 0KE
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial (EC 2.6.1.39, 2.6.1.7) | protein | 422 | 45% helix, 17% strand | Q8N5Z0 |
| B | KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial (EC 2.6.1.39, 2.6.1.7) | protein | 428 | 44% helix, 16% strand | Q8N5Z0 |
Ligands and binding sites
- 0KE · (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 559 | 0.75 | 0.82 | 73 | 0KE |
| 2 | 496 | 0.75 | 0.83 | 62 | 0KE |
| 3 | 303 | 0.64 | 0.81 | 32 | empty |
| 4 | 158 | 0.52 | 0.79 | 23 | empty |
| 5 | 133 | 0.50 | 0.80 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 4340 Ų buried · 70 hydrogen bonds · protein-protein
Compared structures
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 Q8N5Z0
- Elsewhere: RCSB PDB 4GE4 · PDBe 4GE4 · UniProt Q8N5Z0
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