Research workbench
The third adenylation domain of the fungal sidn non-ribosomal peptide synthetase
Analyse The third adenylation domain of the fungal sidn non-ribosomal peptide synthetase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ITE
- Type
- protein
- Length
- 903 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sidn siderophore synthetase
- Ligands
- SO4, CL
- Pockets
- 8 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sidn siderophore synthetase | protein | 401 | 31% helix, 27% strand | — |
| B | Sidn siderophore synthetase | protein | 502 | 31% helix, 26% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1014 | 0.87 | 0.88 | 118 | empty |
| 2 | 485 | 0.72 | 0.81 | 60 | empty |
| 3 | 114 | 0.57 | 0.85 | 28 | empty |
| 4 | 109 | 0.55 | 0.83 | 14 | SO4 |
| 5 | 181 | 0.45 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1035 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3ITE · The third adenylation domain of the fungal SidN non-ribosomal peptide synthetase · the same entry in another collection · chain B against B, 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 3ITE · PDBe 3ITE
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