Research workbench
Crystal structure of the two-domain non-ribosomal peptide synthetase entb containing isochorismate lyase and aryl-carrier protein domains
Analyse Crystal structure of the two-domain non-ribosomal peptide synthetase entb… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2FQ1
- Type
- protein
- Length
- 558 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isochorismatase
- EC
- 3.3.2.1
- UniProt
- P0ADI4
- Ligands
- MG, CL
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isochorismatase (EC 3.3.2.1) | protein | 279 | 44% helix, 13% strand | P0ADI4 |
| B | Isochorismatase (EC 3.3.2.1) | protein | 279 | 43% helix, 13% strand | P0ADI4 |
Ligands and binding sites
- MG · Magnesium ion · metal · 8 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.73 | 0.91 | 23 | CL |
| 2 | 158 | 0.70 | 0.89 | 23 | CL |
| 3 | 51 | 0.30 | 0.76 | 12 | empty |
| 4 | 73 | 0.28 | 0.72 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1525 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2FQ1 · Crystal structure of the two-domain non-ribosomal peptide synthetase EntB containing… · the same entry in another collection · chain A against A, TM-score 1.00
- P0ADI4 · AlphaFold monomer V2.0 prediction for enterobactin synthase component B (P0ADI4) · a predicted model of the same protein · chain B against A, TM-score 0.83
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 P0ADI4
- Elsewhere: RCSB PDB 2FQ1 · PDBe 2FQ1 · UniProt P0ADI4
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