Research workbench
Crystal structure of SETD2 bound to an indole-based inhibitor
Analyse Crystal structure of SETD2 bound to an indole-based inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7TY2
- Type
- protein
- Length
- 234 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone-lysine N-methyltransferase SETD2
- EC
- 2.1.1.359, 2.1.1.-
- UniProt
- Q9BYW2
- Ligands
- SAM, KS6, ZN
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone-lysine N-methyltransferase SETD2 (EC 2.1.1.359, 2.1.1.-) | protein | 234 | 16% helix, 26% strand | Q9BYW2 |
Ligands and binding sites
- SAM · S-adenosylmethionine · ligand · chains A
- KS6 · N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.76 | 0.84 | 46 | SAM, KS6 |
| 2 | 81 | 0.57 | 0.87 | 18 | empty |
Compared structures
- 7TY2 · Crystal Structure of SETD2 Bound to an Indole-based Inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q9BYW2 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase SETD2 (Q9BYW2) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9BYW2
- Elsewhere: RCSB PDB 7TY2 · PDBe 7TY2 · UniProt Q9BYW2
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