MolNFT v1 · #105054 · protein
Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket
4QTA · Mitogen-activated protein kinase 1: “Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket”. X-ray diffraction, 2 ligands (38Z, SO4), 2 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 4QTA
- Type
- protein
- Length
- 335 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
- 38Z, SO4
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 335 | 39% helix, 16% strand | P28482 |
Ligands and binding sites
- 38Z · (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 8 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 423 | 0.70 | 0.81 | 38 | EDO, 38Z |
| 2 | 51 | 0.27 | 0.74 | 11 | empty |
Compared structures
- 4QTA · Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced… · 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 4QTA · PDBe 4QTA · UniProt P28482
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