MolNFT v1 · #167377 · protein
BRD2_BROMODOMAIN2 complex with pyrrolopyridone compound 27
6VIY · Bromodomain-containing protein 2: “BRD2_BROMODOMAIN2 complex with pyrrolopyridone compound 27”. X-ray diffraction, 1 ligand (QYY), 3 pockets (best druggability 0.57). MolNFT v1 #167377 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6VIY
- Type
- protein
- Length
- 220 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 2
- UniProt
- P25440
- Ligands
- QYY
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bromodomain-containing protein 2 | protein | 110 | 72% helix, 0% strand | P25440 |
Ligands and binding sites
- QYY · 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 405 | 0.57 | 0.74 | 36 | empty |
| 2 | 110 | 0.49 | 0.80 | 21 | empty |
| 3 | 97 | 0.46 | 0.80 | 20 | QYY |
Interfaces
1 interface between chains.
- A–B · 734 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6VIY · BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 · the same entry in another collection · chain A against A, TM-score 1.00
- P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · a predicted model of the same protein · chain B 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 P25440
- Elsewhere: RCSB PDB 6VIY · PDBe 6VIY · UniProt P25440
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