Research workbench
Crystal structure of BRD1 in complex with isoquinoline-3-carboxylic acid
Analyse Crystal structure of BRD1 in complex with isoquinoline-3-carboxylic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4Z02
- Type
- protein
- Length
- 223 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 1
- UniProt
- O95696
- Ligands
- 4K8, UNX
- Pockets
- 3 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 1 | protein | 119 | 36% helix, 20% strand | O95696 |
| B | Bromodomain-containing protein 1 | protein | 104 | 41% helix, 23% strand | O95696 |
Ligands and binding sites
- 4K8 · isoquinoline-3-carboxylic acid · ligand · 2 copies · chains A, B
- UNX · Unknown atom or ion · ion · 10 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 133 | 0.46 | 0.77 | 25 | UNX |
| 2 | 65 | 0.33 | 0.75 | 14 | 4K8, UNX |
| 3 | 60 | 0.31 | 0.75 | 11 | 4K8, UNX |
Interfaces
1 interface between chains.
- A–B · 336 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4Z02 · Crystal structure of BRD1 in complex with Isoquinoline-3-carboxylic acid · the same entry in another collection · chain A against A, TM-score 1.00
- O95696 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 1 (O95696) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 O95696
- Elsewhere: RCSB PDB 4Z02 · PDBe 4Z02 · UniProt O95696
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