MolNFT v1 · #126221 · protein
Crystal structure of human JARID1B in complex with S40650A
5LWB · Lysine-specific demethylase 5B,LYSINE-specific demethylase…: “Crystal structure of human JARID1B in complex with S40650A”. X-ray diffraction, 3 ligands (79H, MN, ZN), 5 pockets (best druggability 0.82). MolNFT v1 #126221 on…
- PDB
- 5LWB
- Type
- protein
- Length
- 452 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine-specific demethylase 5B,LYSINE-specific demethylase 5B,LYSINE-specific demethylase…
- EC
- 1.14.11.-
- UniProt
- Q9UGL1
- Ligands
- 79H, MN, ZN
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lysine-specific demethylase 5B,LYSINE-specific demethylase 5B,LYSINE-specific demethylase 5B (EC 1.14.11.-) | protein | 452 | 39% helix, 20% strand | Q9UGL1 |
Ligands and binding sites
- 79H · 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile · ligand · chains A
- MN · Manganese (II) ion · metal · 3 copies · chains A
- ZN · Zinc ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 719 | 0.82 | 0.86 | 68 | DMS, MN, 79H |
| 2 | 179 | 0.71 | 0.89 | 24 | EDO |
| 3 | 152 | 0.48 | 0.77 | 22 | DMS |
| 4 | 62 | 0.36 | 0.78 | 16 | empty |
| 5 | 65 | 0.33 | 0.76 | 18 | EDO |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5LWB · Crystal structure of human JARID1B in complex with S40650a · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UGL1 · AlphaFold monomer V2.0 prediction for lysine-specific demethylase 5B (Q9UGL1) · 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 Q9UGL1
- Elsewhere: RCSB PDB 5LWB · PDBe 5LWB · UniProt Q9UGL1
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