MolNFT v1 · #54181 · protein
Crystal structure of human kat II-inhibitor complex
2XH1 · KYNURENINE/ALPHA-aminoadipate aminotransferase…: “Crystal structure of human kat II-inhibitor complex”. X-ray diffraction, 3 ligands (BF5, PLP, IOD), 7 pockets (best druggability 0.71). MolNFT v1 #54181 on GenesisL1: 3D structure…
- PDB
- 2XH1
- Type
- protein
- Length
- 824 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial
- EC
- 2.6.1.7, 2.6.1.39
- UniProt
- Q8N5Z0
- Ligands
- BF5, PLP, IOD
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial (EC 2.6.1.7, 2.6.1.39) | protein | 412 | 43% helix, 17% strand | Q8N5Z0 |
Ligands and binding sites
- BF5 · (3S)-10-(4-aminopiperazin-1-yl)-9-fluoro-7-hydroxy-3-methyl-2,3-dihydro-8H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate · ligand · 2 copies · chains A, B
- PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains A, B
- IOD · Iodide ion · ion · chains A, B
- GOL · Glycerol · additive · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 376 | 0.71 | 0.83 | 36 | BF5, PLP |
| 2 | 369 | 0.71 | 0.83 | 38 | BF5, PLP |
| 3 | 288 | 0.69 | 0.84 | 33 | empty |
| 4 | 83 | 0.45 | 0.81 | 24 | empty |
| 5 | 69 | 0.43 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 4062 Ų buried · 65 hydrogen bonds · protein-protein
Compared structures
- 2XH1 · Crystal structure of human KAT II-inhibitor complex · the same entry in another collection · chain A against A, TM-score 1.00
- Q8N5Z0 · AlphaFold monomer V2.0 prediction for KYNURENINE/ALPHA-aminoadipate aminotransferase… · 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 Q8N5Z0
- Elsewhere: RCSB PDB 2XH1 · PDBe 2XH1 · UniProt Q8N5Z0
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