Research workbench
Crystal structures of yersinia enterocolitica salicylate synthase (IRP9) in complex with the reaction products salicylate and pyruvate
Analyse Crystal structures of yersinia enterocolitica salicylate synthase (IRP9) in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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