MolNFT v1 · #181970 · protein
Crystal structure of the first bromodomain of human BRD4 in complex with 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)- (oxan-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-B]INDOL-3-YL}PROPAN-2-ol
7MCE · Bromodomain-containing protein 4: “Crystal structure of the first bromodomain of human BRD4 in complex with…”. X-ray diffraction, 1 ligand (YWY), 1 pocket (best druggability 0.57). MolNFT v1 #181970 on GenesisL1: 3D structure…
- PDB
- 7MCE
- 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
- YWY
- Pockets
- 1 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 126 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- YWY · 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3, 2-b]indol-3-yl}propan-2-ol · ligand · 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 | 129 | 0.57 | 0.83 | 22 | YWY |
Compared structures
- 7MCE · CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH… · 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 0.98
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 7MCE · PDBe 7MCE · UniProt O60885
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