MolNFT v1 · #146858 · protein
Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor
6DUV · Bromodomain-containing protein 4: “Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor”. X-ray diffraction, 1 ligand (0S6), 3 pockets (best druggability 0.60). MolNFT v1 #146858 on GenesisL1: 3D…
- PDB
- 6DUV
- Type
- protein
- Length
- 219 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 0S6
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 110 | 67% helix, 0% strand | O60885 |
| B | Bromodomain-containing protein 4 | protein | 109 | 71% helix, 0% strand | O60885 |
Ligands and binding sites
- 0S6 · methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate · ligand · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 444 | 0.60 | 0.75 | 37 | EDO |
| 2 | 121 | 0.52 | 0.81 | 19 | 0S6 |
| 3 | 113 | 0.49 | 0.79 | 19 | 0S6 |
Interfaces
1 interface between chains.
- A–B · 775 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6DUV · Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor · 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 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 O60885
- Elsewhere: RCSB PDB 6DUV · PDBe 6DUV · UniProt O60885
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.