MolNFT v1 · #147316 · protein
Crystal structure of the aryl acid adenylating enzyme fscc from fuscachelin nrps in complex with dhb-adenylate
6E97 · 2,3-dihydroxybenzoate-AMP ligase: “Crystal structure of the aryl acid adenylating enzyme fscc from fuscachelin nrps in complex with dhb-adenylate”. X-ray diffraction, 2 ligands (J2J, SO4), 6 pockets (best druggability 0.80). MolNFT…
- PDB
- 6E97
- Type
- protein
- Length
- 1,072 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,3-dihydroxybenzoate-AMP ligase
- UniProt
- Q47NR5
- Ligands
- J2J, SO4
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2,3-dihydroxybenzoate-AMP ligase | protein | 535 | 35% helix, 25% strand | Q47NR5 |
| B | 2,3-dihydroxybenzoate-AMP ligase | protein | 537 | 35% helix, 25% strand | Q47NR5 |
Ligands and binding sites
- J2J · 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl) oxy](hydroxy)phosphoryl]adenosine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1030 | 0.80 | 0.81 | 114 | J2J |
| 2 | 1067 | 0.79 | 0.81 | 117 | J2J |
| 3 | 758 | 0.67 | 0.75 | 61 | empty |
| 4 | 175 | 0.47 | 0.76 | 22 | empty |
| 5 | 61 | 0.41 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 279 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6E97 · Crystal structure of the aryl acid adenylating enzyme FscC from Fuscachelin NRPS in… · 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 Q47NR5
- Elsewhere: RCSB PDB 6E97 · PDBe 6E97 · UniProt Q47NR5
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