MolNFT v1 · #104915 · protein
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6- amine
4QP4 · Mitogen-activated protein kinase 1: “Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6- amine”. X-ray diffraction, 1 ligand (36O), 4 pockets (best druggability 0.85). MolNFT v1 #104915 on GenesisL1: 3D structure…
- PDB
- 4QP4
- 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
- 36O
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 337 | 39% helix, 14% strand | P28482 |
| B | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 335 | 39% helix, 16% strand | P28482 |
Ligands and binding sites
- 36O · N-cyclohexyl-9H-purin-6-amine · ligand · 2 copies · chains A, B
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 | 945 | 0.85 | 0.87 | 112 | 36O |
| 2 | 387 | 0.69 | 0.81 | 53 | 36O |
| 3 | 62 | 0.31 | 0.75 | 16 | empty |
| 4 | 59 | 0.28 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1073 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4QP4 · Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine · 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 4QP4 · PDBe 4QP4 · UniProt P28482
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