MolNFT v1 · #183472 · protein
Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2
7NR8 · Mitogen-activated protein kinase 1: “Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of…”. X-ray diffraction, 2 ligands (UOE, SO4), 4 pockets (best druggability 0.67). MolNFT v1…
- PDB
- 7NR8
- Type
- protein
- Length
- 346 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
- UOE, SO4
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 346 | 40% helix, 15% strand | P28482 |
Ligands and binding sites
- UOE · (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A
- EDO · 1,2-ethanediol · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 377 | 0.67 | 0.81 | 34 | UOE |
| 2 | 150 | 0.51 | 0.79 | 27 | empty |
| 3 | 107 | 0.39 | 0.76 | 18 | empty |
| 4 | 58 | 0.30 | 0.75 | 12 | empty |
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 7NR8 · Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and… · 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 7NR8 · PDBe 7NR8 · UniProt P28482
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