Research workbench
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5- methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2- carboxamide
Analyse Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3I60
- Type
- protein
- Length
- 335 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
- E86, SO4
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 335 | 41% helix, 16% strand | P28482 |
Ligands and binding sites
- E86 · 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 331 | 0.65 | 0.81 | 34 | E86 |
| 2 | 63 | 0.36 | 0.78 | 16 | empty |
| 3 | 52 | 0.29 | 0.75 | 14 | empty |
| 4 | 57 | 0.28 | 0.74 | 14 | empty |
Compared structures
- 3I60 · Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)… · 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 3I60 · PDBe 3I60 · UniProt P28482
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