MolNFT v1 · #101950 · protein
Crystal structure of the first bromodomain of human BRD4 in complex with NU7441
4O72 · Bromodomain-containing protein 4: “Crystal structure of the first bromodomain of human BRD4 in complex with NU7441”. X-ray diffraction, 2 ligands (2R4, CL), 1 pocket (best druggability 0.55). MolNFT v1 #101950 on GenesisL1: 3D…
- PDB
- 4O72
- Type
- protein
- Length
- 127 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 2R4, CL
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 127 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- 2R4 · 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one · ligand · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 113 | 0.55 | 0.83 | 20 | 2R4 |
Compared structures
- 4O72 · Crystal structure of the first bromodomain of human BRD4 in complex with NU7441 · the same entry in another collection · chain A against A, TM-score 1.00
- O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O60885
- Elsewhere: RCSB PDB 4O72 · PDBe 4O72 · UniProt O60885
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