MolNFT v1 · #78863 · protein
Crystal structure of human MEK-1 kinase in complex with UCB1353770 and amppnp
3SLS · Dual specificity mitogen-activated protein kinase kinase 1: “Crystal structure of human MEK-1 kinase in complex with UCB1353770 and amppnp”. X-ray diffraction, 3 ligands (ANP, 77D, MG), 6 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 3SLS
- Type
- protein
- Length
- 586 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 1
- EC
- 2.7.12.2
- UniProt
- Q02750
- Ligands
- ANP, 77D, MG
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 292 | 43% helix, 16% strand | Q02750 |
| B | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 294 | 43% helix, 16% strand | Q02750 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- 77D · 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide · ligand · 2 copies · chains A, 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 513 | 0.80 | 0.86 | 60 | ANP, MG, 77D |
| 2 | 508 | 0.79 | 0.86 | 66 | ANP, MG, 77D |
| 3 | 201 | 0.54 | 0.78 | 22 | empty |
| 4 | 196 | 0.53 | 0.78 | 20 | empty |
| 5 | 119 | 0.48 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 738 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3SLS · Crystal Structure of human MEK-1 kinase in complex with UCB1353770 and AMPPNP · the same entry in another collection · chain A against A, TM-score 1.00
- Q02750 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.97
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
- Elsewhere: RCSB PDB 3SLS · PDBe 3SLS · UniProt Q02750
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.