MolNFT v1 · #93179 · protein
Crystal structure of LSD2-npac with H3 in space group P3221
4GUS · Lysine-specific histone demethylase 1B: “Crystal structure of LSD2-npac with H3 in space group P3221”. X-ray diffraction, 3 ligands (FAD, ZN, IOD), 6 pockets (best druggability 0.81). MolNFT v1 #93179 on GenesisL1: 3D structure…
- PDB
- 4GUS
- Type
- protein
- Length
- 778 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine-specific histone demethylase 1B; Putative oxidoreductase GLYR1; Histone H3.3
- EC
- 1.-.-.-
- UniProt
- Q8NB78, Q49A26, P84243
- Ligands
- FAD, ZN, IOD
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysine-specific histone demethylase 1B (EC 1.-.-.-) | protein | 746 | 38% helix, 15% strand | Q8NB78 |
| B | Putative oxidoreductase GLYR1 (EC 1.-.-.-) | protein | 12 | 25% helix, 0% strand | Q49A26 |
| C | Histone H3.3 | protein | 20 | 15% helix, 5% strand | P84243 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- ZN · Zinc ion · metal · 3 copies · chains A
- IOD · Iodide ion · ion · 6 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 736 | 0.81 | 0.85 | 100 | FAD |
| 2 | 51 | 0.72 | 0.99 | 17 | empty |
| 3 | 129 | 0.63 | 0.87 | 30 | empty |
| 4 | 125 | 0.42 | 0.76 | 19 | empty |
| 5 | 106 | 0.38 | 0.75 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1276 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 892 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 137 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4GUS · Crystal structure of LSD2-NPAC with H3 in space group P3221 · the same entry in another collection · chain A against A, TM-score 1.00
- Q8NB78 · AlphaFold monomer V2.0 prediction for lysine-specific histone demethylase 1B (Q8NB78) · a predicted model of the same protein · chain A against A, TM-score 0.99
- Q49A26 · AlphaFold monomer V2.0 prediction for putative oxidoreductase GLYR1 (Q49A26) · a predicted model of the same protein · chain B against A, TM-score 0.47
- P84243 · AlphaFold monomer V2.0 prediction for histone H3.3 (P84243) · a predicted model of the same protein · chain C against A, TM-score 0.25
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 Q8NB78
- Every structure of UniProt Q49A26
- Every structure of UniProt P84243
- Elsewhere: RCSB PDB 4GUS · PDBe 4GUS · UniProt Q8NB78 · UniProt Q49A26 · UniProt P84243
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