Research workbench
B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor
Analyse B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4CQE
- Type
- protein
- Length
- 498 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.3
- Source
- HOMO SAPIENS
- Molecule
- SLC45A3-braf fusion protein
- UniProt
- D7PBN4
- Ligands
- CQE
- Pockets
- 7 · best druggability 0.66
Structure
x-ray diffraction · resolution 2.3 · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SLC45A3-braf fusion protein | protein | 250 | 41% helix, 16% strand | D7PBN4 |
| B | SLC45A3-braf fusion protein | protein | 248 | 43% helix, 14% strand | D7PBN4 |
Ligands and binding sites
- CQE · N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 261 | 0.66 | 0.82 | 32 | CQE |
| 2 | 65 | 0.64 | 0.93 | 20 | empty |
| 3 | 262 | 0.63 | 0.81 | 36 | CQE |
| 4 | 106 | 0.55 | 0.84 | 18 | empty |
| 5 | 112 | 0.53 | 0.83 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1225 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4CQE · B-RAF kinase V600E mutant in complex with a diarylthiazole B-RAF inhibitor · 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 D7PBN4
- Elsewhere: RCSB PDB 4CQE · PDBe 4CQE · UniProt D7PBN4
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