MolNFT v1 · #24479 · protein
The complex of mutant V599E B-RAF and BAY439006.
1UWJ · B-RAF proto-oncogene SERINE/THREONINE-protein kinase: “The complex of mutant V599E B-RAF and BAY439006.”. X-ray diffraction, 1 ligand (BAX), 5 pockets (best druggability 0.75). MolNFT v1 #24479 on GenesisL1: 3D structure, binding…
- PDB
- 1UWJ
- Type
- protein
- Length
- 527 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
- 2.7.1.37, 2.7.11.1
- UniProt
- P15056
- Ligands
- BAX
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.1.37, 2.7.11.1) | protein | 264 | 36% helix, 15% strand | P15056 |
| B | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.1.37, 2.7.11.1) | protein | 263 | 37% helix, 15% strand | P15056 |
Ligands and binding sites
- BAX · 4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methylpyridine-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.75 | 0.83 | 53 | BAX |
| 2 | 510 | 0.74 | 0.82 | 60 | BAX |
| 3 | 454 | 0.71 | 0.82 | 48 | empty |
| 4 | 59 | 0.53 | 0.88 | 15 | empty |
| 5 | 56 | 0.46 | 0.84 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1310 Ų buried · 13 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 1UWJ · PDBe 1UWJ · UniProt P15056
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