MolNFT v1 · #75506 · protein
FURO[2,3-C]PYRIDINE-based indanone oximes as potent and selective B- RAF inhibitors
3PSB · B-RAF proto-oncogene SERINE/THREONINE-protein kinase: “FURO[2,3-C]PYRIDINE-based indanone oximes as potent and selective B- RAF inhibitors”. X-ray diffraction, 1 ligand (SM6), 4 pockets (best druggability 0.67). MolNFT v1 #75506 on…
- PDB
- 3PSB
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- B-RAF proto-oncogene SERINE/THREONINE-protein kinase
- EC
- 2.7.11.1
- UniProt
- P15056
- Ligands
- SM6
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 262 | 39% helix, 17% strand | P15056 |
| B | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 264 | 39% helix, 17% strand | P15056 |
Ligands and binding sites
- SM6 · ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.67 | 0.83 | 31 | SM6 |
| 2 | 239 | 0.66 | 0.83 | 31 | SM6 |
| 3 | 248 | 0.64 | 0.82 | 40 | empty |
| 4 | 173 | 0.52 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1269 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 3PSB · Furo[2,3-c]pyridine-based Inda Oximes as Potent and Selective B-Raf Inhibitors · 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 0.96
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 3PSB · PDBe 3PSB · UniProt P15056
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