MolNFT v1 · #104921 · protein
Crystal structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4- yl)-2-(pyridin-4-yl)-5H-PYRROLO[2,3-B]PYRAZINE
4QPA · Mitogen-activated protein kinase 1: “Crystal structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4…”. X-ray diffraction, 1 ligand (35W), 12 pockets (best druggability 0.75). MolNFT v1 #104921 on GenesisL1: 3D structure, binding…
- PDB
- 4QPA
- Type
- protein
- Length
- 678 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
- 35W
- Pockets
- 12 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 332 | 36% helix, 14% strand | P28482 |
| B | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 346 | 38% helix, 13% strand | P28482 |
Ligands and binding sites
- 35W · 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine · 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 | 984 | 0.75 | 0.78 | 85 | 35W |
| 2 | 385 | 0.75 | 0.85 | 42 | empty |
| 3 | 362 | 0.67 | 0.81 | 35 | 35W |
| 4 | 324 | 0.59 | 0.77 | 39 | empty |
| 5 | 78 | 0.45 | 0.81 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4QPA · Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H… · 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 4QPA · PDBe 4QPA · UniProt P28482
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