MolNFT v1 · #75421 · protein
Human B-RAF kinase in complex with a non-oxime furopyridine inhibitor
3PPK · SERINE/THREONINE-protein kinase B-RAF: “Human B-RAF kinase in complex with a non-oxime furopyridine inhibitor”. X-ray diffraction, 1 ligand (FNI), 6 pockets (best druggability 0.70). MolNFT v1 #75421 on GenesisL1: 3D structure…
- PDB
- 3PPK
- Type
- protein
- Length
- 526 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
- FNI
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 262 | 40% helix, 17% 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
- FNI · 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)furo[2,3-c]pyridine-2-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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.70 | 0.82 | 52 | empty |
| 2 | 234 | 0.68 | 0.84 | 31 | FNI |
| 3 | 205 | 0.66 | 0.85 | 31 | FNI |
| 4 | 59 | 0.57 | 0.90 | 18 | empty |
| 5 | 54 | 0.44 | 0.83 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1241 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3PPK · Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine 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 0.95
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 3PPK · PDBe 3PPK · UniProt P15056
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