MolNFT v1 · #64182 · protein
Crystal structure of human kynurenine aminotransferase I in complex with indole-3-acetic acid
3FVU · Kynurenine--oxoglutarate transaminase 1: “Crystal structure of human kynurenine aminotransferase I in complex with indole-3-acetic acid”. X-ray diffraction, 2 ligands (IAC, NA), 9 pockets (best druggability 0.76). MolNFT v1 #64182…
- PDB
- 3FVU
- Type
- protein
- Length
- 838 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, 2.6.1.64, 4.4.1.13
- UniProt
- Q16773
- Ligands
- IAC, NA
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kynurenine--oxoglutarate transaminase 1 (EC 2.6.1.7, 2.6.1.64, 4.4.1.13) | protein | 419 | 46% helix, 16% strand | Q16773 |
Ligands and binding sites
- IAC · 1H-indol-3-ylacetic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 623 | 0.76 | 0.82 | 65 | IAC, GOL |
| 2 | 460 | 0.74 | 0.83 | 67 | IAC, GOL |
| 3 | 186 | 0.51 | 0.77 | 31 | empty |
| 4 | 137 | 0.50 | 0.80 | 19 | empty |
| 5 | 188 | 0.49 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 3110 Ų buried · 57 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (cofactor).
Compared structures
- 3FVU · Crystal Structure of Human Kynurenine Aminotransferase I in Complex with Indole-3-acetic… · 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 3FVU · PDBe 3FVU · UniProt Q16773
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