MolNFT v1 · #149597 · protein
Crystal structure of ERK2 covalently bound to SM1-71
6G54 · Mitogen-activated protein kinase 1: “Crystal structure of ERK2 covalently bound to SM1-71”. X-ray diffraction, 3 ligands (6H3, SO4, CL), 4 pockets (best druggability 0.63). MolNFT v1 #149597 on GenesisL1: 3D structure, binding sites…
- PDB
- 6G54
- Type
- protein
- Length
- 347 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
- 6H3, SO4, CL
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 347 | 40% helix, 15% strand | P28482 |
Ligands and binding sites
- 6H3 · N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl) phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 13 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 | 239 | 0.63 | 0.82 | 30 | 6H3 |
| 2 | 107 | 0.49 | 0.80 | 25 | empty |
| 3 | 85 | 0.42 | 0.79 | 18 | EDO |
| 4 | 56 | 0.32 | 0.77 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6G54 · Crystal structure of ERK2 covalently bound to SM1-71 · 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 6G54 · PDBe 6G54 · UniProt P28482
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