MolNFT v1 · #53959 · protein
Crystal structure of LSD1-corest in complex with para-bromo- (-)-trans-2-phenylcyclopropyl-1-amine
2XAG · Lysine-specific histone demethylase 1: “Crystal structure of LSD1-corest in complex with para-bromo- (-)-trans-2-phenylcyclopropyl-1-amine”. X-ray diffraction, 2 ligands (FAD, TCF), 9 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 2XAG
- Type
- protein
- Length
- 799 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine-specific histone demethylase 1; Rest corepressor 1
- EC
- 1.-.-.-
- UniProt
- O60341, Q9UKL0
- Ligands
- FAD, TCF
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysine-specific histone demethylase 1 (EC 1.-.-.-) | protein | 666 | 44% helix, 16% strand | O60341 |
| B | Rest corepressor 1 | protein | 133 | 64% helix, 0% strand | Q9UKL0 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- TCF · 3-(4-bromophenyl)propanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1004 | 0.82 | 0.83 | 89 | FAD, TCF |
| 2 | 421 | 0.64 | 0.78 | 42 | empty |
| 3 | 205 | 0.51 | 0.76 | 26 | empty |
| 4 | 110 | 0.44 | 0.78 | 27 | empty |
| 5 | 81 | 0.42 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2778 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 2XAG · Crystal structure of LSD1-CoREST in complex with para-bromo-(-)-trans… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UKL0 · AlphaFold monomer V2.0 prediction for rest corepressor 1 (Q9UKL0) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 O60341
- Every structure of UniProt Q9UKL0
- Elsewhere: RCSB PDB 2XAG · PDBe 2XAG · UniProt O60341 · UniProt Q9UKL0
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