MolNFT v1 · #121321 · protein
Crystal structure of the fifth bromodomain of human PB1 in complex with 1-PROPYLISOCHROMENO[3,4-C]PYRAZOL-5(2H)-one) compound
5HRW · Protein polybromo-1: “Crystal structure of the fifth bromodomain of human PB1 in complex with…”. X-ray diffraction, 2 ligands (64E, SO4), 1 pocket (best druggability 0.77). MolNFT v1 #121321 on GenesisL1: 3D structure, binding sites…
- PDB
- 5HRW
- Type
- protein
- Length
- 218 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein polybromo-1
- UniProt
- Q86U86
- Ligands
- 64E, SO4
- Pockets
- 1 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein polybromo-1 | protein | 110 | 65% helix, 2% strand | Q86U86 |
| B | Protein polybromo-1 | protein | 108 | 64% helix, 2% strand | Q86U86 |
Ligands and binding sites
- 64E · 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
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 | 639 | 0.77 | 0.82 | 57 | 64E, EDO |
Interfaces
1 interface between chains.
- A–B · 656 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 5HRW · Crystal structure of the fifth bromodomain of human PB1 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q86U86 · AlphaFold monomer V2.0 prediction for protein polybromo-1 (Q86U86) · a predicted model of the same protein · chain B 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 Q86U86
- Elsewhere: RCSB PDB 5HRW · PDBe 5HRW · UniProt Q86U86
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