MolNFT v1 · #187009 · protein
Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy) pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-YL}PYRROLIDIN-1- YL]ETHAN-1-amine
7RXS · Bromodomain-containing protein 4: “Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)…”. X-ray diffraction, 1 ligand (7ZT), 1 pocket (best druggability 0.52). MolNFT v1 #187009 on GenesisL1: 3D structure, binding sites…
- PDB
- 7RXS
- Type
- protein
- Length
- 124 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 7ZT
- Pockets
- 1 · best druggability 0.52
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 | 124 | 53% helix, 0% strand | O60885 |
Ligands and binding sites
- 7ZT · 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 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 | 104 | 0.52 | 0.82 | 19 | 7ZT |
Compared structures
- 7RXS · Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophe… · 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 7RXS · PDBe 7RXS · UniProt O60885
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