MolNFT v1 · #74264 · protein
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and mgamp-pnp
3ORN · Dual specificity mitogen-activated protein kinase kinase 1: “Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and mgamp-pnp”. X-ray diffraction, 4 ligands (ANP, 3OR, MG), 3 pockets (best druggability 0.81).…
- PDB
- 3ORN
- Type
- protein
- Length
- 280 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, 3OR, MG, SO4
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 280 | 44% helix, 17% strand | Q02750 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
- 3OR · 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · 6 copies · chains A
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 715 | 0.81 | 0.85 | 68 | ANP, MG, 3OR, SO4 |
| 2 | 62 | 0.43 | 0.82 | 19 | empty |
| 3 | 67 | 0.28 | 0.72 | 13 | empty |
Compared structures
- 3ORN · Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP · 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 3ORN · PDBe 3ORN · UniProt Q02750
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