MolNFT v1 · #144761 · protein
Crystal structure of BCL6 btb domain in complex with compound 7CC5
6C3N · B-cell lymphoma 6 protein: “Crystal structure of BCL6 btb domain in complex with compound 7CC5”. X-ray diffraction, 1 ligand (EHY), 3 pockets (best druggability 0.51). MolNFT v1 #144761 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6C3N
- Type
- protein
- Length
- 245 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- B-cell lymphoma 6 protein
- UniProt
- P41182
- Ligands
- EHY
- Pockets
- 3 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | B-cell lymphoma 6 protein | protein | 123 | 50% helix, 14% strand | P41182 |
| B | B-cell lymphoma 6 protein | protein | 122 | 54% helix, 14% strand | P41182 |
Ligands and binding sites
- EHY · N-(2-phenylethyl)-N'-pyridin-3-ylthiourea · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 162 | 0.51 | 0.78 | 22 | EHY |
| 2 | 135 | 0.46 | 0.77 | 22 | EHY |
| 3 | 52 | 0.40 | 0.81 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1790 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6C3N · Crystal structure of BCL6 BTB domain in complex with compound 7CC5 · the same entry in another collection · chain A against A, TM-score 1.00
- P41182 · AlphaFold monomer V2.0 prediction for B-cell lymphoma 6 protein (P41182) · a predicted model of the same protein · chain A against A, TM-score 0.36
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 P41182
- Elsewhere: RCSB PDB 6C3N · PDBe 6C3N · UniProt P41182
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