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Pyochelin synthetase, a dimeric nonribosomal peptide synthetase elongation module-after-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
- 7EN1
- Type
- protein
- Length
- 2,654 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroaeruginoic acid synthetase
- UniProt
- G3XCV2
- Ligands
- PNS, AMP, CYS, J9F, SAL, MG
- Pockets
- 20 · best druggability 0.86
Structure
electron microscopy · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydroaeruginoic acid synthetase | protein | 1320 | 40% helix, 21% strand | G3XCV2 |
| B | Dihydroaeruginoic acid synthetase | protein | 1334 | 40% helix, 20% strand | G3XCV2 |
Ligands and binding sites
- PNS · 4'-phosphopantetheine · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- CYS · Cysteine · ligand · 2 copies · chains A, B
- J9F · (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid · ligand · chains A
- SAL · 2-hydroxybenzoic acid · ligand · chains B
- MG · Magnesium ion · metal · 2 copies · chains 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, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1146 | 0.86 | 0.87 | 137 | PNS, J9F |
| 2 | 304 | 0.80 | 0.91 | 56 | MG, AMP, CYS |
| 3 | 351 | 0.78 | 0.88 | 35 | empty |
| 4 | 720 | 0.77 | 0.82 | 80 | MG, AMP, CYS |
| 5 | 367 | 0.77 | 0.87 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 2490 Ų buried · 50 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (phosphopantetheinylation).
Compared structures
- 7EN1 · 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 7EN1 · PDBe 7EN1 · UniProt G3XCV2
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