MolNFT v1 · #101948 · protein
Crystal structure of the first bromodomain of human BRD4 in complex with dinaciclib
4O70 · Bromodomain-containing protein 4: “Crystal structure of the first bromodomain of human BRD4 in complex with dinaciclib”. X-ray diffraction, 1 ligand (1QK), 2 pockets (best druggability 0.72). MolNFT v1 #101948 on GenesisL1: 3D…
- PDB
- 4O70
- Type
- protein
- Length
- 254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 1QK
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bromodomain-containing protein 4 | protein | 127 | 52% helix, 0% strand | O60885 |
Ligands and binding sites
- 1QK · 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium · ligand · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 554 | 0.72 | 0.80 | 39 | 1QK |
| 2 | 104 | 0.51 | 0.81 | 17 | 1QK |
Interfaces
1 interface between chains.
- A–B · 282 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4O70 · Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB · 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 4O70 · PDBe 4O70 · UniProt O60885
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