Research workbench
Crystal structure of ERK2 in complex with (S)-2-((9H-purin-6-yl) amino)-3-phenylpropan-1-ol
Analyse Crystal structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QP3
- Type
- protein
- Length
- 672 residues
- Chains
- 2
- 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
- 36Q
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 340 | 37% helix, 14% strand | P28482 |
| B | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 332 | 34% helix, 14% strand | P28482 |
Ligands and binding sites
- 36Q · (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1125 | 0.80 | 0.82 | 123 | 36Q |
| 2 | 324 | 0.64 | 0.80 | 37 | 36Q |
| 3 | 107 | 0.63 | 0.88 | 22 | empty |
| 4 | 251 | 0.56 | 0.77 | 39 | empty |
| 5 | 103 | 0.40 | 0.76 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 821 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4QP3 · Crystal Structure of ERK2 in complex with (S)-2-((9H-purin-6-yl)amino)-3-phenylpropan-1-ol · 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 4QP3 · PDBe 4QP3 · UniProt P28482
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