MolNFT v1 · #191179 · protein
Crystal structure of BRD9 bromodomain in complex with compound ea-89
8A7I · Bromodomain-containing protein 9: “Crystal structure of BRD9 bromodomain in complex with compound ea-89”. X-ray diffraction, 1 ligand (L8L), 3 pockets (best druggability 0.57). MolNFT v1 #191179 on GenesisL1: 3D structure, binding…
- PDB
- 8A7I
- Type
- protein
- Length
- 202 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 9
- UniProt
- Q9H8M2
- Ligands
- L8L
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bromodomain-containing protein 9 | protein | 101 | 61% helix, 0% strand | Q9H8M2 |
Ligands and binding sites
- L8L · ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.57 | 0.84 | 17 | empty |
| 2 | 89 | 0.53 | 0.83 | 16 | L8L |
| 3 | 92 | 0.41 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 478 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 8A7I · Crystal structure of BRD9 bromodomain in complex with compound EA-89 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9H8M2 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 9 (Q9H8M2) · 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 Q9H8M2
- Elsewhere: RCSB PDB 8A7I · PDBe 8A7I · UniProt Q9H8M2
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