MolNFT v2 · #175858 · protein
MEK1 in complex with compound 23
7B9L · Dual specificity mitogen-activated protein kinase kinase…: “MEK1 in complex with compound 23”. X-ray diffraction at 1.7, 4 ligands (ANP, T4N, MG), 6 pockets (best druggability 0.80). MolNFT v2 #175858 on GenesisL1: 3D structure…
- PDB
- 7B9L
- Type
- protein
- Length
- 595 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.7
- Source
- Homo sapiens
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity…
- EC
- 2.7.12.2
- UniProt
- Q02750
- Ligands
- ANP, T4N, MG, SO4
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · resolution 1.7 · 2 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 299 | 45% helix, 16% strand | Q02750 |
| B | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 296 | 46% helix, 16% strand | Q02750 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- T4N · ~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains A
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 | 1052 | 0.80 | 0.81 | 99 | ANP, T4N, MG |
| 2 | 599 | 0.76 | 0.82 | 69 | ANP, T4N, MG |
| 3 | 293 | 0.63 | 0.80 | 37 | empty |
| 4 | 219 | 0.58 | 0.80 | 32 | empty |
| 5 | 68 | 0.37 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 783 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
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 7B9L · PDBe 7B9L · UniProt Q02750
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