MolNFT v1 · #144229 · protein
Crystal structure of DDB1-crbn-BRD4(BD1) complex bound to DBET57 protac
6BNB · DNA damage-binding protein 1: “Crystal structure of DDB1-crbn-BRD4(BD1) complex bound to DBET57 protac”. X-ray diffraction, 1 ligand (ZN), 19 pockets (best druggability 0.81). MolNFT v1 #144229 on GenesisL1: 3D structure, binding…
- PDB
- 6BNB
- Type
- protein
- Length
- 1,267 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA damage-binding protein 1; Protein cereblon; Bromodomain-containing protein 4
- UniProt
- Q16531, Q96SW2, O60885
- Ligands
- ZN
- Pockets
- 19 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 16% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA damage-binding protein 1 | protein | 789 | 7% helix, 49% strand | Q16531 |
| B | Protein cereblon | protein | 351 | 25% helix, 32% strand | Q96SW2 |
| C | Bromodomain-containing protein 4 | protein | 127 | 51% helix, 0% strand | O60885 |
Ligands and binding sites
- ZN · Zinc ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 731 | 0.81 | 0.85 | 55 | empty |
| 2 | 666 | 0.78 | 0.83 | 68 | empty |
| 3 | 552 | 0.77 | 0.84 | 59 | empty |
| 4 | 471 | 0.76 | 0.85 | 42 | empty |
| 5 | 396 | 0.71 | 0.82 | 39 | empty |
Interfaces
2 interfaces between chains.
- A–B · 2640 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 525 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified (engineered).
Compared structures
- 6BNB · Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET57 PROTAC · the same entry in another collection · chain A against A, TM-score 1.00
- Q16531 · AlphaFold monomer V2.0 prediction for DNA damage-binding protein 1 (Q16531) · a predicted model of the same protein · chain A against A, TM-score 0.98
- O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain C against A, TM-score 0.96
- Q96SW2 · AlphaFold monomer V2.0 prediction for protein cereblon (Q96SW2) · a predicted model of the same protein · chain B against A, TM-score 0.72
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 Q16531
- Every structure of UniProt Q96SW2
- Every structure of UniProt O60885
- Elsewhere: RCSB PDB 6BNB · PDBe 6BNB · UniProt Q16531 · UniProt Q96SW2 · UniProt O60885
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