MolNFT v1 · #83920 · protein
Crystal structure of pyrococcus horikoshii kynurenine aminotransferase in complex with pmp, gla, 4AD, 2OG, glu and kya
3WX9 · Putative uncharacterized protein PH0207: “Crystal structure of pyrococcus horikoshii kynurenine aminotransferase in complex with pmp, gla, 4AD, 2OG…”. X-ray diffraction, 6 ligands (PMP, AKG, G9A), 7 pockets (best druggability 0.81).…
- PDB
- 3WX9
- Type
- protein
- Length
- 808 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein PH0207
- UniProt
- O57946
- Ligands
- PMP, AKG, G9A, 3EE, GLU, KYA
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Putative uncharacterized protein PH0207 | protein | 404 | 48% helix, 15% strand | O57946 |
Ligands and binding sites
- PMP · 4'-deoxy-4'-aminopyridoxal-5'-phosphate · ligand · 2 copies · chains A, C
- AKG · 2-oxoglutaric acid · ligand · 2 copies · chains A, C
- G9A · (2E)-pent-2-enedioic acid · ligand · 2 copies · chains A, C
- 3EE · 4-(2-aminophenyl)-2,4-dioxobutanoic acid · ligand · 2 copies · chains A, C
- GLU · Glutamic acid · ligand · chains A
- KYA · 4-hydroxyquinoline-2-carboxylic acid · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 883 | 0.81 | 0.83 | 82 | PMP, G9A, 3EE, KYA |
| 2 | 972 | 0.80 | 0.81 | 92 | PMP, G9A, 3EE, GLU |
| 3 | 92 | 0.48 | 0.81 | 22 | empty |
| 4 | 65 | 0.30 | 0.74 | 19 | empty |
| 5 | 61 | 0.29 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–C · 3617 Ų buried · 53 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3WX9 · Crystal structure of Pyrococcus horikoshii kynurenine aminotransferase in complex with… · the same entry in another collection · chain C against C, 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 O57946
- Elsewhere: RCSB PDB 3WX9 · PDBe 3WX9 · UniProt O57946
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