MolNFT v1 · #138533 · protein
Crystal structure of cahj in complex with benzoyl adenylate
5WM6 · Salicylate-AMP ligase: “Crystal structure of cahj in complex with benzoyl adenylate”. X-ray diffraction, 2 ligands (OOB, MG), 3 pockets (best druggability 0.79). MolNFT v1 #138533 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5WM6
- Type
- protein
- Length
- 535 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Salicylate-AMP ligase
- UniProt
- A0A140DJY3
- Ligands
- OOB, MG
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Salicylate-AMP ligase | protein | 535 | 33% helix, 26% strand | A0A140DJY3 |
Ligands and binding sites
- OOB · 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine · ligand · chains A
- MG · Magnesium ion · metal · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 923 | 0.79 | 0.81 | 105 | OOB |
| 2 | 55 | 0.47 | 0.85 | 18 | empty |
| 3 | 78 | 0.30 | 0.73 | 15 | empty |
Compared structures
- 5WM6 · Crystal Structure of CahJ in Complex with Benzoyl Adenylate · 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 A0A140DJY3
- Elsewhere: RCSB PDB 5WM6 · PDBe 5WM6 · UniProt A0A140DJY3
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