MolNFT v1 · #105243 · protein
Discovery of novel, dual mechanism ERK inhibitors by affinity selection screening of an inactive kinase state
4QYY · Mitogen-activated protein kinase 1: “Discovery of novel, dual mechanism ERK inhibitors by affinity selection screening of an inactive kinase state”. X-ray diffraction, 2 ligands (3G7, SO4), 4 pockets (best druggability 0.70). MolNFT…
- PDB
- 4QYY
- Type
- protein
- Length
- 337 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
- P63086
- Ligands
- 3G7, SO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 337 | 41% helix, 15% strand | P63086 |
Ligands and binding sites
- 3G7 · (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 471 | 0.70 | 0.80 | 43 | 3G7 |
| 2 | 122 | 0.52 | 0.81 | 31 | empty |
| 3 | 137 | 0.49 | 0.79 | 20 | SO4 |
| 4 | 97 | 0.39 | 0.76 | 14 | empty |
Compared structures
- 4QYY · Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an… · the same entry in another collection · chain A against A, TM-score 1.00
- P63086 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 1 (P63086) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P63086
- Elsewhere: RCSB PDB 4QYY · PDBe 4QYY · UniProt P63086
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