MolNFT v1 · #181642 · protein
Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and pimasertib
7M0W · Dual specificity mitogen-activated protein kinase kinase 1: “Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and pimasertib”. X-ray diffraction, 3 ligands (ANP, QOA, MG), 6 pockets (best druggability 0.81). MolNFT…
- PDB
- 7M0W
- 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, QOA, MG
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 42% 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 | 44% 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
- QOA · N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 819 | 0.81 | 0.84 | 71 | ANP, MG, QOA |
| 2 | 1000 | 0.81 | 0.82 | 87 | ANP, MG |
| 3 | 198 | 0.52 | 0.78 | 21 | empty |
| 4 | 121 | 0.49 | 0.80 | 26 | empty |
| 5 | 86 | 0.45 | 0.80 | 16 | empty |
Interfaces
1 interface between chains.
- B–A · 1377 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7M0W · Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Pimasertib · 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 7M0W · PDBe 7M0W · UniProt Q02750 · UniProt P15056
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.