MolNFT v1 · #173037 · protein
SMBRD3(2), bromodomain 2 of the bromodomain 3 protein from schistosoma mansoni in complex with IBET726
7AMC · Putative bromodomain-containing protein 3, BRD3: “SMBRD3(2), bromodomain 2 of the bromodomain 3 protein from schistosoma mansoni in complex with IBET726”. X-ray diffraction, 1 ligand (73B), 3 pockets (best druggability 0.67). MolNFT…
- PDB
- 7AMC
- Type
- protein
- Length
- 230 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative bromodomain-containing protein 3, BRD3
- UniProt
- A0A5K4EQL3
- Ligands
- 73B
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 66% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative bromodomain-containing protein 3, BRD3 | protein | 115 | 66% helix, 0% strand | A0A5K4EQL3 |
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 · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 308 | 0.67 | 0.82 | 48 | 73B |
| 2 | 79 | 0.49 | 0.82 | 18 | 73B |
| 3 | 64 | 0.26 | 0.72 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 560 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7AMC · SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex… · the same entry in another collection · chain A against A, TM-score 1.00
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 A0A5K4EQL3
- Elsewhere: RCSB PDB 7AMC · PDBe 7AMC · UniProt A0A5K4EQL3
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