MolNFT v1 · #89871 · protein
Braf in complex with an organic inhibitor 7898734
4E26 · SERINE/THREONINE-protein kinase B-RAF: “Braf in complex with an organic inhibitor 7898734”. X-ray diffraction, 1 ligand (734), 8 pockets (best druggability 0.65). MolNFT v1 #89871 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4E26
- Type
- protein
- Length
- 534 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
- 734
- Pockets
- 8 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 270 | 40% helix, 14% strand | P15056 |
| B | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 264 | 39% helix, 17% strand | P15056 |
Ligands and binding sites
- 734 · 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 274 | 0.65 | 0.82 | 31 | 734 |
| 2 | 264 | 0.65 | 0.82 | 33 | 734 |
| 3 | 143 | 0.57 | 0.83 | 21 | empty |
| 4 | 73 | 0.56 | 0.87 | 17 | empty |
| 5 | 164 | 0.56 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1173 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
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 4E26 · PDBe 4E26 · UniProt P15056
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