MolNFT v1 · #103726 · protein
Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-RAFV600E kinase
4PP7 · SERINE/THREONINE-protein kinase B-RAF: “Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-RAFV600E kinase”. X-ray diffraction, 1 ligand (2VX), 6 pockets (best druggability 0.75). MolNFT v1 #103726 on…
- PDB
- 4PP7
- Type
- protein
- Length
- 541 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
- 2VX
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 267 | 40% helix, 13% strand | P15056 |
| B | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 274 | 38% helix, 15% strand | P15056 |
Ligands and binding sites
- 2VX · N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 591 | 0.75 | 0.82 | 68 | 2VX |
| 2 | 541 | 0.73 | 0.81 | 48 | 2VX |
| 3 | 146 | 0.63 | 0.85 | 29 | empty |
| 4 | 179 | 0.55 | 0.80 | 21 | empty |
| 5 | 154 | 0.51 | 0.79 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1149 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4PP7 · Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of… · 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 0.98
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 4PP7 · PDBe 4PP7 · UniProt P15056
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