MolNFT v1 · #129858 · protein
Crystal structure of human BRD4(1) bromodomain in complex with UT22B
5OWW · Bromodomain-containing protein 4: “Crystal structure of human BRD4(1) bromodomain in complex with UT22B”. X-ray diffraction, 1 ligand (B0Q), 6 pockets (best druggability 0.78). MolNFT v1 #129858 on GenesisL1: 3D structure, binding…
- PDB
- 5OWW
- Type
- protein
- Length
- 508 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- B0Q
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Bromodomain-containing protein 4 | protein | 127 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- B0Q · ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl) imidazole-2-carboxamide · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 748 | 0.78 | 0.82 | 52 | B0Q |
| 2 | 749 | 0.77 | 0.81 | 55 | B0Q |
| 3 | 251 | 0.61 | 0.80 | 29 | empty |
| 4 | 360 | 0.61 | 0.77 | 46 | empty |
| 5 | 173 | 0.48 | 0.76 | 32 | empty |
Interfaces
4 interfaces between chains.
- A–C · 386 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 373 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 366 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 312 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5OWW · Crystal structure of human BRD4(1) bromodomain in complex with UT22B · the same entry in another collection · chain D against D, TM-score 1.00
- O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 5OWW · PDBe 5OWW · UniProt O60885
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