Research workbench
Crystal structure of the bromodomain of human crebbp in complex with an isoxazolyl-benzimidazole ligand
Analyse Crystal structure of the bromodomain of human crebbp in complex with an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4NR4
- Type
- protein
- Length
- 225 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
- 2LK, MG
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Creb-binding protein (EC 2.3.1.48) | protein | 113 | 68% helix, 0% strand | Q92793 |
| B | Creb-binding protein (EC 2.3.1.48) | protein | 112 | 70% helix, 0% strand | Q92793 |
Ligands and binding sites
- 2LK · 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole · ligand · 3 copies · chains A, B
- MG · Magnesium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 2 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 | 619 | 0.72 | 0.79 | 49 | 2LK |
Interfaces
1 interface between chains.
- A–B · 256 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4NR4 · Crystal structure of the bromodomain of human CREBBP in complex with an… · 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 0.99
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 Q92793
- Elsewhere: RCSB PDB 4NR4 · PDBe 4NR4 · UniProt Q92793
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