MolNFT v1 · #36998 · protein
Crystal structure of yersinia enterocolitica salicylate synthase (IRP9)
2FN0 · Salicylate synthetase, IRP9: “Crystal structure of yersinia enterocolitica salicylate synthase (IRP9)”. X-ray diffraction, 2 ligands (MG, PO4), 10 pockets (best druggability 0.71). MolNFT v1 #36998 on GenesisL1: 3D structure…
- PDB
- 2FN0
- Type
- protein
- Length
- 820 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Salicylate synthetase, IRP9
- Ligands
- MG, PO4
- Pockets
- 10 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Salicylate synthetase, IRP9 | protein | 408 | 30% helix, 36% strand | — |
| B | Salicylate synthetase, IRP9 | protein | 412 | 30% helix, 35% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 52 | 0.71 | 0.99 | 22 | MG, PO4, ACT |
| 2 | 50 | 0.70 | 0.99 | 21 | ACT, PO4 |
| 3 | 59 | 0.41 | 0.81 | 14 | empty |
| 4 | 69 | 0.41 | 0.80 | 13 | empty |
| 5 | 109 | 0.38 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 782 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2FN0 · Crystal structure of Yersinia enterocolitica salicylate synthase (Irp9) · the same entry in another collection · 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
- Elsewhere: RCSB PDB 2FN0 · PDBe 2FN0
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