MolNFT v1 · #58173 · protein
Crystal structure of pyrococcus horikoshii kynurenine aminotransferase in complex with pmp, kyn as substrates and kya as products
3AV7 · Putative uncharacterized protein PH0207: “Crystal structure of pyrococcus horikoshii kynurenine aminotransferase in complex with pmp, kyn as substrates…”. X-ray diffraction, 3 ligands (PMP, KYN, KYA), 8 pockets (best druggability…
- PDB
- 3AV7
- Type
- protein
- Length
- 808 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein PH0207
- EC
- 2.6.1.7
- UniProt
- O57946
- Ligands
- PMP, KYN, KYA
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Putative uncharacterized protein PH0207 (EC 2.6.1.7) | protein | 404 | 49% helix, 16% strand | O57946 |
Ligands and binding sites
- PMP · 4'-deoxy-4'-aminopyridoxal-5'-phosphate · ligand · 2 copies · chains A, C
- KYN · (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid · ligand · 2 copies · chains A, C
- KYA · 4-hydroxyquinoline-2-carboxylic acid · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 813 | 0.80 | 0.83 | 69 | PMP, KYN, KYA |
| 2 | 968 | 0.80 | 0.82 | 85 | PMP, KYN, KYA |
| 3 | 109 | 0.52 | 0.82 | 23 | empty |
| 4 | 61 | 0.31 | 0.76 | 18 | empty |
| 5 | 69 | 0.30 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–C · 3697 Ų buried · 61 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3AV7 · 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 3AV7 · PDBe 3AV7 · UniProt O57946
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