MolNFT v1 · #75516 · protein
Fine-tuning the stimulation of MLL1 methyltransferase activity by a histone H3 based peptide mimetic
3PSL · Wd repeat-containing protein 5: “Fine-tuning the stimulation of MLL1 methyltransferase activity by a histone H3 based peptide mimetic”. X-ray diffraction, 1 ligand (ACE), 3 pockets (best druggability 0.75). MolNFT v1 #75516 on…
- PDB
- 3PSL
- Type
- protein
- Length
- 604 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5; N-alpha acetylated form of histone H3
- UniProt
- P61964
- Ligands
- ACE
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Wd repeat-containing protein 5 | protein | 298 | 0% helix, 53% strand | P61964 |
| C, D | N-alpha acetylated form of histone H3 | protein | 4 | 0% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 498 | 0.75 | 0.83 | 44 | empty |
| 2 | 463 | 0.74 | 0.83 | 44 | empty |
| 3 | 400 | 0.63 | 0.78 | 50 | empty |
Interfaces
4 interfaces between chains.
- B–D · 410 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 393 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 375 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 107 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3PSL · Fine-tuning the stimulation of MLL1 methyltransferase activity by a histone H3 based… · the same entry in another collection · chain A against A, TM-score 1.00
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 P61964
- Elsewhere: RCSB PDB 3PSL · PDBe 3PSL · UniProt P61964
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