MolNFT v1 · #74594 · protein
Crystal structure of the bromodomain of human crebbp in complex with a hydroquinazolin ligand
3P1F · Creb-binding protein: “Crystal structure of the bromodomain of human crebbp in complex with a hydroquinazolin ligand”. X-ray diffraction, 2 ligands (3PF, K), 3 pockets (best druggability 0.53). MolNFT v1 #74594 on GenesisL1: 3D…
- PDB
- 3P1F
- Type
- protein
- Length
- 234 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Creb-binding protein
- EC
- 2.3.1.48
- UniProt
- Q92793
- Ligands
- 3PF, K
- Pockets
- 3 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Creb-binding protein (EC 2.3.1.48) | protein | 119 | 66% helix, 0% strand | Q92793 |
| B | Creb-binding protein (EC 2.3.1.48) | protein | 115 | 68% helix, 0% strand | Q92793 |
Ligands and binding sites
- 3PF · 3-methyl-3,4-dihydroquinazolin-2(1H)-one · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 185 | 0.53 | 0.78 | 27 | 3PF |
| 2 | 76 | 0.46 | 0.81 | 18 | 3PF |
| 3 | 67 | 0.31 | 0.75 | 15 | EDO |
Interfaces
1 interface between chains.
- A–B · 454 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3P1F · Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin… · the same entry in another collection · chain A against A, TM-score 1.00
- Q92793 · AlphaFold monomer V2.0 prediction for creb-binding protein (Q92793) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q92793
- Elsewhere: RCSB PDB 3P1F · PDBe 3P1F · UniProt Q92793
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