MolNFT v1 · #116110 · protein
First bromodomain of BRD4 bound to inhibitor XD44
5D3S · Bromodomain-containing protein 4: “First bromodomain of BRD4 bound to inhibitor XD44”. X-ray diffraction, 1 ligand (579), 1 pocket (best druggability 0.53). MolNFT v1 #116110 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5D3S
- Type
- protein
- Length
- 125 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 579
- Pockets
- 1 · best druggability 0.53
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 | 125 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- 579 · 4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
- BU3 · (R,R)-2,3-butanediol · 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 | 120 | 0.53 | 0.82 | 26 | 579 |
Compared structures
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 5D3S · PDBe 5D3S · UniProt O60885
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