MolNFT v1 · #180765 · protein
Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536
7LAI · Bromodomain-containing protein 2: “Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536”. X-ray diffraction, 1 ligand (R78), 1 pocket (best druggability 0.52). MolNFT v1 #180765 on GenesisL1: 3D structure…
- PDB
- 7LAI
- Type
- protein
- Length
- 120 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 2
- UniProt
- U3KQA6
- Ligands
- R78
- Pockets
- 1 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 2 | protein | 120 | 55% helix, 2% strand | U3KQA6 |
Ligands and binding sites
- R78 · 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide · 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 | 103 | 0.52 | 0.82 | 19 | empty |
Compared structures
- 7LAI · Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536 · 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 U3KQA6
- Elsewhere: RCSB PDB 7LAI · PDBe 7LAI · UniProt U3KQA6
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