MolNFT v1 · #92629 · protein
Kynurenine aminotransferase II inhibitors
4GEB · KYNURENINE/ALPHA-aminoadipate aminotransferase…: “Kynurenine aminotransferase II inhibitors”. X-ray diffraction, 2 ligands (0LD, SO4), 8 pockets (best druggability 0.76). MolNFT v1 #92629 on GenesisL1: 3D structure, binding sites…
- PDB
- 4GEB
- Type
- protein
- Length
- 856 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
- 0LD, SO4
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial (EC 2.6.1.39, 2.6.1.7) | protein | 428 | 44% helix, 17% strand | Q8N5Z0 |
Ligands and binding sites
- 0LD · (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 656 | 0.76 | 0.82 | 69 | 0LD |
| 2 | 615 | 0.75 | 0.81 | 77 | 0LD |
| 3 | 282 | 0.68 | 0.83 | 32 | empty |
| 4 | 168 | 0.53 | 0.79 | 25 | empty |
| 5 | 142 | 0.48 | 0.78 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 4396 Ų buried · 68 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 4GEB · PDBe 4GEB · UniProt Q8N5Z0
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