Research workbench
Pyochelin synthetase, a dimeric nonribosomal peptide synthetase elongation module-after-condensation, condensation
Analyse Pyochelin synthetase, a dimeric nonribosomal peptide synthetase elongation… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7EN2
- Type
- protein
- Length
- 2,731 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroaeruginoic acid synthetase
- UniProt
- G3XCV2
- Ligands
- PNS, AMP
- Pockets
- 20 · best druggability 0.87
Structure
electron microscopy · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroaeruginoic acid synthetase | protein | 1321 | 40% helix, 21% strand | G3XCV2 |
| B | Dihydroaeruginoic acid synthetase | protein | 1410 | 40% helix, 19% strand | G3XCV2 |
Ligands and binding sites
- PNS · 4'-phosphopantetheine · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 614 | 0.87 | 0.92 | 99 | PNS |
| 2 | 471 | 0.85 | 0.91 | 76 | PNS |
| 3 | 338 | 0.80 | 0.90 | 56 | AMP |
| 4 | 318 | 0.79 | 0.90 | 58 | AMP |
| 5 | 393 | 0.79 | 0.88 | 39 | empty |
Interfaces
1 interface between chains.
- A–B · 2502 Ų buried · 42 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (phosphopantetheinylation).
Compared structures
- 7EN2 · Pyochelin synthetase, a dimeric nonribosomal peptide synthetase elongation… · 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
- Every structure of UniProt G3XCV2
- Elsewhere: RCSB PDB 7EN2 · PDBe 7EN2 · UniProt G3XCV2
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