MolNFT v1 · #122800 · protein
Crystal structure of the bromodomain of human crebbp in complex with a benzoxazepine compound
5J0D · Creb-binding protein: “Crystal structure of the bromodomain of human crebbp in complex with a benzoxazepine compound”. X-ray diffraction, 1 ligand (6F9), 1 pocket (best druggability 0.48). MolNFT v1 #122800 on GenesisL1: 3D…
- PDB
- 5J0D
- Type
- protein
- Length
- 117 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Creb-binding protein
- EC
- 2.3.1.48
- UniProt
- Q92793
- Ligands
- 6F9
- Pockets
- 1 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 64% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Creb-binding protein (EC 2.3.1.48) | protein | 117 | 64% helix, 0% strand | Q92793 |
Ligands and binding sites
- 6F9 · 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 85 | 0.48 | 0.82 | 20 | empty |
Compared structures
- 5J0D · Crystal structure of the bromodomain of human CREBBP in complex with a benzoxazepine… · 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 A 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 5J0D · PDBe 5J0D · UniProt Q92793
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