Research workbench
Crystal structure of the ERK2 complexed with E94
Analyse Crystal structure of the ERK2 complexed with E94 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FV7
- Type
- protein
- Length
- 344 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
- E94, SO4
- Pockets
- 4 · best druggability 0.70
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 | 344 | 40% helix, 15% strand | P28482 |
Ligands and binding sites
- E94 · 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- GOL · Glycerol · 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 | 237 | 0.70 | 0.86 | 31 | E94 |
| 2 | 123 | 0.54 | 0.82 | 31 | empty |
| 3 | 151 | 0.47 | 0.77 | 19 | empty |
| 4 | 52 | 0.29 | 0.75 | 11 | empty |
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4FV7 · Crystal Structure of the ERK2 complexed with E94 · 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 4FV7 · PDBe 4FV7 · UniProt P28482
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