MolNFT v1 · #103821 · protein
Crystal structure of the first bromodomain of human BRD4 in complex with TG101348
4PS5 · Bromodomain-containing protein 4: “Crystal structure of the first bromodomain of human BRD4 in complex with TG101348”. X-ray diffraction, 1 ligand (2TA), 4 pockets (best druggability 0.62). MolNFT v1 #103821 on GenesisL1: 3D…
- PDB
- 4PS5
- 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
- 2TA
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bromodomain-containing protein 4 | protein | 127 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- 2TA · N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl) ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- ACT · Acetate ion · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 406 | 0.62 | 0.77 | 44 | EDO |
| 2 | 102 | 0.55 | 0.84 | 21 | 2TA |
| 3 | 123 | 0.54 | 0.82 | 22 | 2TA |
| 4 | 77 | 0.36 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 309 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4PS5 · Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 · 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 4PS5 · PDBe 4PS5 · UniProt O60885
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