MolNFT v1 · #32558 · protein
Acyl-enzyme intermediate between ALR0975 and glutathione at pH 3.4
2BU3 · ALR0975 protein: “Acyl-enzyme intermediate between ALR0975 and glutathione at pH 3.4”. X-ray diffraction, 3 ligands (3GC, CA, CL), 4 pockets (best druggability 0.65). MolNFT v1 #32558 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2BU3
- Type
- protein
- Length
- 404 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALR0975 protein
- EC
- 2.3.2.15
- UniProt
- Q8YY76
- Ligands
- 3GC, CA, CL
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALR0975 protein (EC 2.3.2.15) | protein | 200 | 36% helix, 23% strand | Q8YY76 |
| B | ALR0975 protein (EC 2.3.2.15) | protein | 204 | 37% helix, 22% strand | Q8YY76 |
Ligands and binding sites
- 3GC · Gamma-glutamylcysteine · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 412 | 0.65 | 0.78 | 48 | CL |
| 2 | 149 | 0.42 | 0.75 | 31 | empty |
| 3 | 109 | 0.42 | 0.77 | 26 | 3GC |
| 4 | 98 | 0.41 | 0.78 | 28 | 3GC |
Interfaces
1 interface between chains.
- A–B · 1192 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified, 2 covalent (engineered, covalent ligand).
Compared structures
- 2BU3 · Acyl-enzyme intermediate between Alr0975 and glutathione at pH 3.4 · 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 Q8YY76
- Elsewhere: RCSB PDB 2BU3 · PDBe 2BU3 · UniProt Q8YY76
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