MolNFT v1 · #181639 · protein
Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and selumetinib
7M0T · Dual specificity mitogen-activated protein kinase kinase 1: “Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and selumetinib”. X-ray diffraction, 3 ligands (ANP, 3EW, MG), 5 pockets (best druggability 0.87). MolNFT…
- PDB
- 7M0T
- Type
- protein
- Length
- 584 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 1; SERINE/THREONINE-protein…
- EC
- 2.7.12.2, 2.7.11.1
- UniProt
- Q02750, P15056
- Ligands
- ANP, 3EW, MG
- Pockets
- 5 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 310 | 42% helix, 16% strand | Q02750 |
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 274 | 39% helix, 16% strand | P15056 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains B, A
- 3EW · 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide · ligand · chains B
- MG · Magnesium ion · metal · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1200 | 0.87 | 0.87 | 116 | 3EW, ANP, MG |
| 2 | 184 | 0.51 | 0.77 | 21 | empty |
| 3 | 100 | 0.49 | 0.81 | 22 | empty |
| 4 | 57 | 0.43 | 0.83 | 15 | empty |
| 5 | 54 | 0.36 | 0.80 | 13 | empty |
Interfaces
1 interface between chains.
- B–A · 1317 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7M0T · Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Selumetinib · the same entry in another collection · chain B against B, 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 Q02750
- Every structure of UniProt P15056
- Elsewhere: RCSB PDB 7M0T · PDBe 7M0T · UniProt Q02750 · UniProt P15056
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.