Research workbench
B-RAF kinase domain in complex with an aminothienopyrimidine-based inhibitor
Analyse B-RAF kinase domain in complex with an aminothienopyrimidine-based inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EHE
- Type
- protein
- Length
- 542 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase B-RAF
- EC
- 2.7.11.1
- UniProt
- P15056
- Ligands
- RI8
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 266 | 40% helix, 14% strand | P15056 |
| B | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 276 | 41% helix, 14% strand | P15056 |
Ligands and binding sites
- RI8 · 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 728 | 0.79 | 0.83 | 68 | RI8 |
| 2 | 356 | 0.72 | 0.83 | 32 | RI8 |
| 3 | 77 | 0.67 | 0.93 | 25 | empty |
| 4 | 268 | 0.59 | 0.79 | 42 | empty |
| 5 | 152 | 0.51 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1179 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4EHE · B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P15056 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase B-RAF (P15056) · a predicted model of the same protein · chain A 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 P15056
- Elsewhere: RCSB PDB 4EHE · PDBe 4EHE · UniProt P15056
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