MolNFT v1 · #109430 · protein
Discovery of benzotriazolo diazepines as orally-active inhibitors of bet bromodomains: crystal structure of BRD4 with cpi-13
4X2I · Bromodomain-containing protein 4: “Discovery of benzotriazolo diazepines as orally-active inhibitors of bet bromodomains: crystal structure of…”. X-ray diffraction, 1 ligand (3X0), 1 pocket (best druggability 0.57). MolNFT v1…
- PDB
- 4X2I
- Type
- protein
- Length
- 126 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 3X0
- Pockets
- 1 · best druggability 0.57
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 | 126 | 52% helix, 0% strand | O60885 |
Ligands and binding sites
- 3X0 · (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine · ligand · chains A
- FMT · Formic acid · additive · 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 | 121 | 0.57 | 0.83 | 22 | 3X0 |
Compared structures
- 4X2I · Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains… · 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 4X2I · PDBe 4X2I · UniProt O60885
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