Research workbench
Crystal structure of ERK2 in complex with an inhibitor
Analyse Crystal structure of ERK2 in complex with an inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XP3
- Type
- protein
- Length
- 341 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
- DX4, SO4
- Pockets
- 4 · best druggability 0.60
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 | 341 | 40% helix, 15% strand | P63086 |
Ligands and binding sites
- DX4 · 2-amino-1,9-dihydro-6H-purine-6-thione · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 11 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 | 268 | 0.60 | 0.79 | 31 | DX4, DMS |
| 2 | 112 | 0.57 | 0.85 | 27 | empty |
| 3 | 102 | 0.38 | 0.75 | 15 | empty |
| 4 | 51 | 0.25 | 0.73 | 15 | empty |
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4XP3 · Crystal structure of ERK2 in complex with an inhibitor · 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 0.98
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 4XP3 · PDBe 4XP3 · UniProt P63086
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