MolNFT v1 · #144620 · protein
Structure and mechanism of salicylate hydroxylase from pseudomonas putida G7
6BZ5: “Structure and mechanism of salicylate hydroxylase from pseudomonas putida G7”. X-ray diffraction, 2 ligands (IOD, SO4), 5 pockets (best druggability 0.89). MolNFT v1 #144620 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6BZ5
- Type
- protein
- Length
- 835 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Salicylate hydroxylase
- EC
- 1.14.13.1
- UniProt
- P23262
- Ligands
- IOD, SO4
- Pockets
- 5 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Salicylate hydroxylase (EC 1.14.13.1) | protein | 418 | 37% helix, 24% strand | P23262 |
| B | Salicylate hydroxylase (EC 1.14.13.1) | protein | 417 | 37% helix, 25% strand | P23262 |
Ligands and binding sites
- IOD · Iodide ion · ion · 12 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 14 copies · chains A, B
- GOL · Glycerol · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 650 | 0.89 | 0.94 | 90 | IOD, GOL, EDO, SO4 |
| 2 | 432 | 0.86 | 0.94 | 76 | IOD, SO4 |
| 3 | 344 | 0.60 | 0.77 | 46 | IOD, EDO, GOL |
| 4 | 108 | 0.44 | 0.78 | 24 | empty |
| 5 | 90 | 0.38 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1547 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 6BZ5 · Structure and mechanism of salicylate hydroxylase from Pseudomonas putida G7 · the same entry in another collection · chain A against A, TM-score 1.00
- P23262 · AlphaFold monomer V2.0 prediction for salicylate hydroxylase (P23262) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P23262
- Elsewhere: RCSB PDB 6BZ5 · PDBe 6BZ5 · UniProt P23262
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