MolNFT v1 · #185872 · protein
Eed in complex with PRC2 allosteric inhibitor compound 7
7QJU · Polycomb protein eed: “Eed in complex with PRC2 allosteric inhibitor compound 7”. X-ray diffraction, 2 ligands (EKF, CL), 9 pockets (best druggability 0.87). MolNFT v1 #185872 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7QJU
- Type
- protein
- Length
- 779 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polycomb protein eed; Histone-lysine N-methyltransferase EZH2
- EC
- 2.1.1.356
- UniProt
- O75530, Q15910
- Ligands
- EKF, CL
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 7% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polycomb protein eed | protein | 357 | 4% helix, 47% strand | O75530 |
| B | Polycomb protein eed | protein | 364 | 4% helix, 46% strand | O75530 |
| C, D | Histone-lysine N-methyltransferase EZH2 (EC 2.1.1.356) | protein | 29 | 76% helix, 0% strand | Q15910 |
Ligands and binding sites
- EKF · N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.87 | 0.95 | 43 | CL |
| 2 | 423 | 0.86 | 0.94 | 44 | CL |
| 3 | 91 | 0.59 | 0.87 | 17 | empty |
| 4 | 92 | 0.59 | 0.86 | 17 | empty |
| 5 | 58 | 0.57 | 0.90 | 10 | EKF |
Interfaces
3 interfaces between chains.
- A–C · 1504 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 1503 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 58 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7QJU · EED in complex with PRC2 allosteric inhibitor compound 7 · the same entry in another collection · chain A against A, TM-score 1.00
- O75530 · AlphaFold monomer V2.0 prediction for polycomb protein eed (O75530) · a predicted model of the same protein · chain B against A, TM-score 0.99
- Q15910 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase EZH2 (Q15910) · a predicted model of the same protein · chain D against A, TM-score 0.87
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 O75530
- Every structure of UniProt Q15910
- Elsewhere: RCSB PDB 7QJU · PDBe 7QJU · UniProt O75530 · UniProt Q15910
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