MolNFT v1 · #110187 · protein
Crystal structure of ERK2 in complex with an inhibitor
4XP0 · Mitogen-activated protein kinase 1: “Crystal structure of ERK2 in complex with an inhibitor”. X-ray diffraction, 2 ligands (42A, SO4), 3 pockets (best druggability 0.62). MolNFT v1 #110187 on GenesisL1: 3D structure, binding sites…
- PDB
- 4XP0
- Type
- protein
- Length
- 340 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
- 42A, SO4
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 340 | 41% helix, 15% strand | P63086 |
Ligands and binding sites
- 42A · 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 251 | 0.62 | 0.81 | 26 | 42A |
| 2 | 75 | 0.54 | 0.86 | 17 | empty |
| 3 | 69 | 0.32 | 0.75 | 14 | empty |
Modifications
Observed in the structure: 4 modified (artifact).
Compared structures
- 4XP0 · 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 0.99
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 4XP0 · PDBe 4XP0 · UniProt P63086
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