MolNFT v1 · #157476 · protein
Braf in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H- BENZO[D]IMIDAZOL-5-YL)PHENYL)-3-(TRIFLUOROMETHYL)BENZAMIDE.
6N0Q · SERINE/THREONINE-protein kinase B-RAF: “Braf in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H…”. X-ray diffraction, 1 ligand (K7S), 3 pockets (best druggability 0.71). MolNFT v1 #157476 on GenesisL1: 3D structure…
- PDB
- 6N0Q
- Type
- protein
- Length
- 511 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
- K7S
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 257 | 42% helix, 18% strand | P15056 |
| B | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 254 | 43% helix, 17% strand | P15056 |
Ligands and binding sites
- K7S · N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.71 | 0.83 | 44 | K7S |
| 2 | 410 | 0.70 | 0.82 | 52 | empty |
| 3 | 324 | 0.68 | 0.82 | 40 | K7S |
Interfaces
1 interface between chains.
- A–B · 1186 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 6N0Q · BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)ph… · 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 B 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 6N0Q · PDBe 6N0Q · UniProt P15056
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