MolNFT v1 · #98873 · protein
Crystal structure of MEK1 kinase bound to GDC0973
4LMN · Dual specificity mitogen-activated protein kinase kinase 1: “Crystal structure of MEK1 kinase bound to GDC0973”. X-ray diffraction, 3 ligands (ANP, EUI, MG), 2 pockets (best druggability 0.81). MolNFT v1 #98873 on GenesisL1: 3D…
- PDB
- 4LMN
- Type
- protein
- Length
- 292 residues
- Chains
- 1
- 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, EUI, MG
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 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 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
- EUI · [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl) amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 762 | 0.81 | 0.84 | 73 | ANP, MG, EUI |
| 2 | 52 | 0.28 | 0.74 | 14 | empty |
Compared structures
- 4LMN · Crystal Structure of MEK1 kinase bound to GDC0973 · 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 0.98
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 4LMN · PDBe 4LMN · UniProt Q02750
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