MolNFT v1 · #36999 · protein
Crystal structures of yersinia enterocolitica salicylate synthase (IRP9) in complex with the reaction products salicylate and pyruvate
2FN1 · Salicylate synthetase, IRP9: “Crystal structures of yersinia enterocolitica salicylate synthase (IRP9) in complex with the reaction…”. X-ray diffraction, 3 ligands (PYR, SAL, MG), 9 pockets (best druggability 0.72). MolNFT v1 #36999…
- PDB
- 2FN1
- Type
- protein
- Length
- 819 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Salicylate synthetase, IRP9
- Ligands
- PYR, SAL, MG
- Pockets
- 9 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 29% 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 | 411 | 29% helix, 35% strand | — |
Ligands and binding sites
- PYR · Pyruvic acid · ligand · 2 copies · chains A, B
- SAL · 2-hydroxybenzoic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 54 | 0.72 | 0.99 | 23 | PYR, SAL |
| 2 | 54 | 0.71 | 0.99 | 23 | PYR, SAL |
| 3 | 57 | 0.47 | 0.84 | 14 | empty |
| 4 | 70 | 0.43 | 0.81 | 13 | empty |
| 5 | 79 | 0.41 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 787 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2FN1 · Crystal structures of Yersinia enterocolitica salicylate synthase (Irp9) in complex with… · 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 2FN1 · PDBe 2FN1
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