MolNFT v1 · #142783 · protein
Dj-1 with compound 8
6AFF · PROTEIN/NUCLEIC acid deglycase dj-1: “Dj-1 with compound 8”. X-ray diffraction, 2 ligands (72U, CL), 1 pocket (best druggability 0.26). MolNFT v1 #142783 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6AFF
- Type
- protein
- Length
- 187 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- PROTEIN/NUCLEIC acid deglycase dj-1
- EC
- 3.1.2.-, 3.5.1.-, 3.5.1.124
- UniProt
- Q99497
- Ligands
- 72U, CL
- Pockets
- 1 · best druggability 0.26
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | PROTEIN/NUCLEIC acid deglycase dj-1 (EC 3.1.2.-, 3.5.1.-, 3.5.1.124) | protein | 187 | 43% helix, 21% strand | Q99497 |
Ligands and binding sites
- 72U · methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate · ligand · 2 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.26 | 0.74 | 19 | 72U |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6AFF · DJ-1 with compound 8 · 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 Q99497
- Elsewhere: RCSB PDB 6AFF · PDBe 6AFF · UniProt Q99497
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