Research workbench
Crystal structure of a benzoate coenzyme a ligase
Analyse Crystal structure of a benzoate coenzyme a ligase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EAT
- Type
- protein
- Length
- 1,037 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzoate-coenzyme a ligase
- EC
- 6.2.1.25
- UniProt
- Q93TK0
- Ligands
- BEZ
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Benzoate-coenzyme a ligase (EC 6.2.1.25) | protein | 518 | 30% helix, 26% strand | Q93TK0 |
| B | Benzoate-coenzyme a ligase (EC 6.2.1.25) | protein | 519 | 30% helix, 26% strand | Q93TK0 |
Ligands and binding sites
- BEZ · Benzoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1098 | 0.87 | 0.88 | 124 | BEZ |
| 2 | 709 | 0.83 | 0.87 | 90 | BEZ, GOL |
| 3 | 261 | 0.62 | 0.80 | 31 | empty |
| 4 | 252 | 0.61 | 0.80 | 31 | GOL |
| 5 | 232 | 0.59 | 0.80 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 1568 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4EAT · Crystal structure of a benzoate coenzyme A ligase · 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 Q93TK0
- Elsewhere: RCSB PDB 4EAT · PDBe 4EAT · UniProt Q93TK0
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