Research workbench
Crystal structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9AC/K14AC)
Analyse Crystal structure of the first bromodomain of human BRD4 in complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5NNC
- Type
- protein
- Length
- 266 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4; Histone H3
- UniProt
- O60885, Q5TEC6
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bromodomain-containing protein 4 | protein | 125 | 54% helix, 0% strand | O60885 |
| C, D | Histone H3 | protein | 8 | 0% helix, 0% strand | Q5TEC6 |
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.54 | 0.78 | 27 | empty |
| 2 | 97 | 0.38 | 0.75 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–C · 444 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 442 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 112 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 72 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (acetylation).
Compared structures
- 5NNC · Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated… · 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 0.98
- Q5TEC6 · AlphaFold monomer V2.0 prediction for histone HIST2H3PS2 (Q5TEC6) · a predicted model of the same protein · chain C against A, TM-score 0.51
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
- Every structure of UniProt Q5TEC6
- Elsewhere: RCSB PDB 5NNC · PDBe 5NNC · UniProt O60885 · UniProt Q5TEC6
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