Research workbench
Crystal structure of SETDB1 tudor domain with aryl triazole fragments
Analyse Crystal structure of SETDB1 tudor domain with aryl triazole fragments in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6AU2
- Type
- protein
- Length
- 210 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone-lysine N-methyltransferase SETDB1
- EC
- 2.1.1.43
- UniProt
- Q15047
- Ligands
- CGJ, UNX, SO4
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone-lysine N-methyltransferase SETDB1 (EC 2.1.1.43) | protein | 210 | 12% helix, 46% strand | Q15047 |
Ligands and binding sites
- CGJ · 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine · ligand · chains A
- UNX · Unknown atom or ion · ion · 13 copies · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A
- BME · Beta-mercaptoethanol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 133 | 0.55 | 0.82 | 21 | CGJ, BME, EDO |
Modifications
Observed in the structure: 2 covalent (additive adduct).
Compared structures
- 6AU2 · Crystal structure of SETDB1 Tudor domain with aryl triazole fragments · the same entry in another collection · chain A against A, TM-score 1.00
- Q15047 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase SETDB1 (Q15047) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q15047
- Elsewhere: RCSB PDB 6AU2 · PDBe 6AU2 · UniProt Q15047
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