MolNFT v1 · #149757 · protein
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
6G9N · Mitogen-activated protein kinase 1: “Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the…”. X-ray diffraction, 2 ligands (ESN, SO4), 2 pockets (best druggability 0.67). MolNFT v1 #149757 on…
- PDB
- 6G9N
- Type
- protein
- Length
- 345 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 1
- EC
- 2.7.11.24
- UniProt
- P28482
- Ligands
- ESN, SO4
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 345 | 40% helix, 16% strand | P28482 |
Ligands and binding sites
- ESN · (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 6 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.67 | 0.81 | 33 | ESN |
| 2 | 142 | 0.51 | 0.80 | 30 | empty |
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 6G9N · Fragment-based discovery of a highly potent, orally bioavailable inhibitor which… · 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 P28482
- Elsewhere: RCSB PDB 6G9N · PDBe 6G9N · UniProt P28482
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