MolNFT v1 · #181640 · protein
Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and binimetinib
7M0U · SERINE/THREONINE-protein kinase B-RAF: “Crystal structure of the BRAF:MEK1 kinases in complex with amppnp and binimetinib”. X-ray diffraction, 3 ligands (ANP, QO7, MG), 5 pockets (best druggability 0.88). MolNFT v1 #181640 on…
- PDB
- 7M0U
- Type
- protein
- Length
- 585 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase B-RAF; Dual specificity mitogen-activated protein kinase…
- EC
- 2.7.11.1, 2.7.12.2
- UniProt
- P15056, Q02750
- Ligands
- ANP, QO7, MG
- Pockets
- 5 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1) | protein | 274 | 42% helix, 16% strand | P15056 |
| B | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 311 | 44% helix, 15% strand | Q02750 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- QO7 · 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide · ligand · chains B
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1030 | 0.88 | 0.89 | 110 | ANP, MG, QO7 |
| 2 | 207 | 0.51 | 0.77 | 22 | empty |
| 3 | 98 | 0.45 | 0.79 | 24 | empty |
| 4 | 71 | 0.38 | 0.79 | 18 | empty |
| 5 | 50 | 0.35 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1458 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 7M0U · Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib · 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
- Every structure of UniProt Q02750
- Elsewhere: RCSB PDB 7M0U · PDBe 7M0U · UniProt P15056 · UniProt Q02750
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