MolNFT v1 · #179839 · protein
BRD4-BD1 COMPOUND6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7- ((METHYLSULFONYL)METHYL)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10- TRIAZADIBENZO[CD,F]AZULENE-6-carboxylate)
7KHL · Bromodomain-containing protein 4: “BRD4-BD1 COMPOUND6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7…”. X-ray diffraction, 1 ligand (WEM), 3 pockets (best druggability 0.64). MolNFT v1 #179839 on GenesisL1: 3D structure, binding…
- PDB
- 7KHL
- Type
- protein
- Length
- 253 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- WEM
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 126 | 53% helix, 0% strand | O60885 |
| B | Bromodomain-containing protein 4 | protein | 127 | 54% helix, 0% strand | O60885 |
Ligands and binding sites
- WEM · methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate · ligand · chains A
- GOL · Glycerol · additive · chains 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 | 358 | 0.64 | 0.79 | 42 | empty |
| 2 | 113 | 0.54 | 0.83 | 19 | GOL |
| 3 | 88 | 0.48 | 0.81 | 18 | WEM |
Interfaces
1 interface between chains.
- A–B · 508 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7KHL · BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methy… · 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 0.98
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 O60885
- Elsewhere: RCSB PDB 7KHL · PDBe 7KHL · UniProt O60885
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.