MolNFT v1 · #108164 · protein
C-terminal bromodomain of human BRD2 with I-BET726 (GSK1324726A)
4UYG · Bromodomain-containing protein 2: “C-terminal bromodomain of human BRD2 with I-BET726 (GSK1324726A)”. X-ray diffraction, 2 ligands (73B, SO4), 10 pockets (best druggability 0.75). MolNFT v1 #108164 on GenesisL1: 3D structure…
- PDB
- 4UYG
- Type
- protein
- Length
- 657 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 2
- UniProt
- P25440
- Ligands
- 73B, SO4
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E | Bromodomain-containing protein 2 | protein | 109 | 71% helix, 0% strand | P25440 |
| C | Bromodomain-containing protein 2 | protein | 112 | 68% helix, 0% strand | P25440 |
| D | Bromodomain-containing protein 2 | protein | 108 | 70% helix, 0% strand | P25440 |
| F | Bromodomain-containing protein 2 | protein | 110 | 69% helix, 0% strand | P25440 |
Ligands and binding sites
- 73B · 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid · ligand · 6 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 3 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 810 | 0.75 | 0.79 | 67 | empty |
| 2 | 970 | 0.70 | 0.75 | 75 | empty |
| 3 | 261 | 0.57 | 0.78 | 34 | 73B |
| 4 | 101 | 0.52 | 0.82 | 20 | 73B |
| 5 | 111 | 0.51 | 0.81 | 19 | 73B |
Interfaces
9 interfaces between chains.
- E–F · 904 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 874 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 795 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 228 Ų buried · 3 hydrogen bonds · protein-protein
- C–F · 194 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4UYG · C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) · the same entry in another collection · chain F against F, TM-score 1.00
- P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · a predicted model of the same protein · chain A 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 4UYG · PDBe 4UYG · UniProt P25440
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