MolNFT v1 · #173676 · protein
MEK1 in complex with compound 4
7B7R · Dual specificity mitogen-activated protein kinase kinase 1…: “MEK1 in complex with compound 4”. X-ray diffraction, 5 ligands (ANP, T1K, MG), 10 pockets (best druggability 0.79). MolNFT v1 #173676 on GenesisL1: 3D structure, binding…
- PDB
- 7B7R
- Type
- protein
- Length
- 600 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 1, dual specificity…
- EC
- 2.7.12.2
- UniProt
- Q02750
- Ligands
- ANP, T1K, MG, SO4, PO4
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 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 | 301 | 46% helix, 17% 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 | 299 | 45% helix, 16% strand | Q02750 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- T1K · 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 653 | 0.79 | 0.84 | 74 | ANP, MG, T1K |
| 2 | 559 | 0.78 | 0.84 | 55 | ANP, MG, T1K |
| 3 | 354 | 0.67 | 0.81 | 48 | empty |
| 4 | 216 | 0.60 | 0.81 | 31 | empty |
| 5 | 192 | 0.56 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 823 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7B7R · MEK1 in complex with compound 4 · the same entry in another collection · chain A against A, TM-score 1.00
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 7B7R · PDBe 7B7R · UniProt Q02750
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.