MolNFT v1 · #121569 · protein
MEK1 adopts dfg-out conformation when bound to an analog of E6201.
5HZE · Dual specificity mitogen-activated protein kinase kinase 1: “MEK1 adopts dfg-out conformation when bound to an analog of E6201.”. X-ray diffraction, 2 ligands (E62, MG), 4 pockets (best druggability 0.71). MolNFT v1 #121569 on…
- PDB
- 5HZE
- Type
- protein
- Length
- 305 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
- E62, MG
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 305 | 45% helix, 15% strand | Q02750 |
Ligands and binding sites
- E62 · (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 483 | 0.71 | 0.81 | 49 | E62 |
| 2 | 64 | 0.67 | 0.94 | 21 | empty |
| 3 | 328 | 0.62 | 0.79 | 47 | empty |
| 4 | 55 | 0.40 | 0.81 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5HZE · Mek1 adopts DFG-out conformation when bound to an analog of E6201. · 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 5HZE · PDBe 5HZE · UniProt Q02750
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