MolNFT v1 · #91719 · protein
Crystal structure of the first bromodomain of human brdt in complex with the inhibitor JQ1
4FLP · Bromodomain testis-specific protein: “Crystal structure of the first bromodomain of human brdt in complex with the inhibitor JQ1”. X-ray diffraction, 2 ligands (JQ1, K), 3 pockets (best druggability 0.60). MolNFT v1 #91719 on…
- PDB
- 4FLP
- Type
- protein
- Length
- 213 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain testis-specific protein
- UniProt
- Q58F21
- Ligands
- JQ1, K
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain testis-specific protein | protein | 106 | 68% helix, 0% strand | Q58F21 |
| B | Bromodomain testis-specific protein | protein | 107 | 71% helix, 0% strand | Q58F21 |
Ligands and binding sites
- JQ1 · (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 348 | 0.60 | 0.77 | 27 | empty |
| 2 | 127 | 0.52 | 0.80 | 18 | JQ1 |
| 3 | 123 | 0.51 | 0.80 | 18 | JQ1 |
Interfaces
1 interface between chains.
- A–B · 230 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4FLP · Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1 · the same entry in another collection · chain A against A, TM-score 1.00
- Q58F21 · AlphaFold monomer V2.0 prediction for bromodomain testis-specific protein (Q58F21) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q58F21
- Elsewhere: RCSB PDB 4FLP · PDBe 4FLP · UniProt Q58F21
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