MolNFT v1 · #105058 · protein
Structure of ERK2 in complex with vtx-11E, 4-{2-[(2-chloro-4- FLUOROPHENYL)AMINO]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3- chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
4QTE · Mitogen-activated protein kinase 1: “Structure of ERK2 in complex with vtx-11E, 4-{2-[(2-chloro-4…”. X-ray diffraction, 3 ligands (390, SO4, CL), 4 pockets (best druggability 0.69). MolNFT v1 #105058 on GenesisL1: 3D structure…
- PDB
- 4QTE
- Type
- protein
- Length
- 348 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
- 390, SO4, CL
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 348 | 39% helix, 16% strand | P28482 |
Ligands and binding sites
- 390 · 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 22 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.69 | 0.82 | 37 | 390 |
| 2 | 90 | 0.46 | 0.81 | 17 | EDO |
| 3 | 121 | 0.43 | 0.77 | 20 | SO4 |
| 4 | 69 | 0.38 | 0.78 | 12 | EDO |
Compared structures
- 4QTE · Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLP… · 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 4QTE · PDBe 4QTE · UniProt P28482
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.