MolNFT v1 · #80722 · protein
Crystal structure of the first bromodomain of human BRD4 in complex with alprazolam
3U5J · Bromodomain-containing protein 4: “Crystal structure of the first bromodomain of human BRD4 in complex with alprazolam”. X-ray diffraction, 1 ligand (08H), 1 pocket (best druggability 0.55). MolNFT v1 #80722 on GenesisL1: 3D…
- PDB
- 3U5J
- 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
- 08H
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 127 | 52% helix, 0% strand | O60885 |
Ligands and binding sites
- 08H · 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-A][1, 4]benzodiazepine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 4 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 104 | 0.55 | 0.84 | 17 | 08H |
Compared structures
- 3U5J · Crystal Structure of the first bromodomain of human BRD4 in complex with Alprazolam · 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 3U5J · PDBe 3U5J · UniProt O60885
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