MolNFT v1 · #189483 · protein
Crystal structure of EP300 hat domain in complex with compound 7
7VHZ · Histone acetyltransferase P300: “Crystal structure of EP300 hat domain in complex with compound 7”. X-ray diffraction, 2 ligands (6TI, ZN), 14 pockets (best druggability 0.81). MolNFT v1 #189483 on GenesisL1: 3D structure, binding…
- PDB
- 7VHZ
- Type
- protein
- Length
- 878 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone acetyltransferase P300
- EC
- 2.3.1.48
- UniProt
- Q09472
- Ligands
- 6TI, ZN
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone acetyltransferase P300 (EC 2.3.1.48) | protein | 441 | 34% helix, 23% strand | Q09472 |
| B | Histone acetyltransferase P300 (EC 2.3.1.48) | protein | 437 | 34% helix, 22% strand | Q09472 |
Ligands and binding sites
- 6TI · (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1087 | 0.81 | 0.83 | 79 | empty |
| 2 | 412 | 0.72 | 0.83 | 46 | 6TI |
| 3 | 467 | 0.70 | 0.80 | 54 | 6TI |
| 4 | 257 | 0.62 | 0.80 | 34 | empty |
| 5 | 219 | 0.58 | 0.80 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 572 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7VHZ · Crystal structure of EP300 HAT domain in complex with compound 7 · the same entry in another collection · chain A against A, TM-score 1.00
- Q09472 · AlphaFold monomer V2.0 prediction for histone acetyltransferase P300 (Q09472) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q09472
- Elsewhere: RCSB PDB 7VHZ · PDBe 7VHZ · UniProt Q09472
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