MolNFT v1 · #108896 · protein
High resolution crystal structure of human kynurenine aminotransferase-I in complex with aminooxyacetate
4WLJ · Kynurenine--oxoglutarate transaminase 1: “High resolution crystal structure of human kynurenine aminotransferase-I in complex with aminooxyacetate”. X-ray diffraction, 1 ligand (IK2), 8 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 4WLJ
- Type
- protein
- Length
- 826 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kynurenine--oxoglutarate transaminase 1
- EC
- 2.6.1.7, 4.4.1.13, 2.6.1.64
- UniProt
- Q16773
- Ligands
- IK2
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kynurenine--oxoglutarate transaminase 1 (EC 2.6.1.7, 4.4.1.13, 2.6.1.64) | protein | 413 | 46% helix, 15% strand | Q16773 |
Ligands and binding sites
- IK2 · 4'-deoxy-4'-acetylyamino-pyridoxal-5'-phosphate · ligand · 2 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 545 | 0.77 | 0.84 | 64 | IK2 |
| 2 | 518 | 0.77 | 0.84 | 73 | IK2 |
| 3 | 52 | 0.71 | 0.99 | 21 | empty |
| 4 | 162 | 0.57 | 0.82 | 24 | empty |
| 5 | 141 | 0.55 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 3031 Ų buried · 51 hydrogen bonds · protein-protein
Compared structures
- 4WLJ · High resolution crystal structure of human kynurenine aminotransferase-I in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q16773 · AlphaFold monomer V2.0 prediction for kynurenine--oxoglutarate transaminase 1 (Q16773) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 Q16773
- Elsewhere: RCSB PDB 4WLJ · PDBe 4WLJ · UniProt Q16773
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