MolNFT v1 · #132785 · protein
Pandda analysis group deposition -- crystal structure of JMJD1B in complex with FM001577A
5RAQ · Lysine-specific demethylase 3B: “Pandda analysis group deposition -- crystal structure of JMJD1B in complex with FM001577A”. X-ray diffraction, 3 ligands (S5J, MN, CL), 9 pockets (best druggability 0.71). MolNFT v1 #132785 on…
- PDB
- 5RAQ
- Type
- protein
- Length
- 684 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine-specific demethylase 3B
- EC
- 1.14.11.-
- UniProt
- Q7LBC6
- Ligands
- S5J, MN, CL
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysine-specific demethylase 3B (EC 1.14.11.-) | protein | 340 | 34% helix, 24% strand | Q7LBC6 |
| B | Lysine-specific demethylase 3B (EC 1.14.11.-) | protein | 344 | 35% helix, 23% strand | Q7LBC6 |
Ligands and binding sites
- S5J · 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
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 | 656 | 0.71 | 0.78 | 78 | CL, MN |
| 2 | 638 | 0.70 | 0.78 | 71 | empty |
| 3 | 74 | 0.57 | 0.88 | 17 | empty |
| 4 | 122 | 0.47 | 0.79 | 21 | empty |
| 5 | 90 | 0.42 | 0.78 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 521 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5RAQ · PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001577a · the same entry in another collection · chain A against A, TM-score 1.00
- Q7LBC6 · AlphaFold monomer V2.0 prediction for lysine-specific demethylase 3B (Q7LBC6) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q7LBC6
- Elsewhere: RCSB PDB 5RAQ · PDBe 5RAQ · UniProt Q7LBC6
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