Research workbench
Crystal structure of 4-COUMARATE:COA ligase complexed with caffeoyl adenylate
Analyse Crystal structure of 4-COUMARATE:COA ligase complexed with caffeoyl adenylate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5BSU
- Type
- protein
- Length
- 529 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-coumarate--CoA ligase 2
- EC
- 6.2.1.12
- UniProt
- O24146
- Ligands
- 4UV, MG
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-coumarate--CoA ligase 2 (EC 6.2.1.12) | protein | 529 | 32% helix, 25% strand | O24146 |
Ligands and binding sites
- 4UV · 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl) prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine · ligand · chains A
- MG · Magnesium ion · metal · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 248 | 0.73 | 0.87 | 38 | empty |
| 2 | 335 | 0.72 | 0.84 | 55 | 4UV |
| 3 | 289 | 0.66 | 0.81 | 26 | empty |
| 4 | 130 | 0.37 | 0.73 | 19 | empty |
| 5 | 65 | 0.27 | 0.73 | 15 | empty |
Compared structures
- O24146 · AlphaFold monomer V2.0 prediction for 4-coumarate--CoA ligase 2 (O24146) · a predicted model of the same protein · chain A against A, TM-score 0.84
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 O24146
- Elsewhere: RCSB PDB 5BSU · PDBe 5BSU · UniProt O24146
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