Research workbench
Crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1).
Analyse Crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ENV
- Type
- protein
- Length
- 322 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 2
- UniProt
- P25440
- Ligands
- BUX, SO4
- Pockets
- 7 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 2 | protein | 108 | 65% helix, 0% strand | P25440 |
| B, C | Bromodomain-containing protein 2 | protein | 107 | 63% helix, 0% strand | P25440 |
Ligands and binding sites
- BUX · 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-E][1, 3]oxazine-4,5-dione · ligand · chains A
- SO4 · Sulfate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 201 | 0.62 | 0.82 | 27 | empty |
| 2 | 117 | 0.52 | 0.81 | 21 | BUX |
| 3 | 88 | 0.50 | 0.82 | 19 | empty |
| 4 | 113 | 0.47 | 0.79 | 22 | empty |
| 5 | 74 | 0.37 | 0.77 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1038 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 431 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 81 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7ENV · crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). · 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 0.99
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 P25440
- Elsewhere: RCSB PDB 7ENV · PDBe 7ENV · UniProt P25440
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