MolNFT v1 · #164437 · protein
Crystal structure of the bromodomain of human crebbp in complex with ACA007
6SXX: “Crystal structure of the bromodomain of human crebbp in complex with ACA007”. X-ray diffraction, 1 ligand (LXQ), 1 pocket (best druggability 0.74). MolNFT v1 #164437 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6SXX
- Type
- protein
- Length
- 226 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Crebbp
- EC
- 2.3.1.48
- UniProt
- Q92793
- Ligands
- LXQ
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Crebbp (EC 2.3.1.48) | protein | 113 | 68% helix, 0% strand | Q92793 |
Ligands and binding sites
- LXQ · (3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 458 | 0.74 | 0.83 | 57 | EDO, LXQ |
Interfaces
1 interface between chains.
- A–B · 634 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6SXX · Crystal structure of the bromodomain of human CREBBP in complex with ACA007 · 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 6SXX · PDBe 6SXX · UniProt Q92793
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