MolNFT v1 · #94732 · protein
Crystal structure of a double mutant rat ERK2 complexed with a type II quinazoline inhibitor
4I5H · Mitogen-activated protein kinase 1: “Crystal structure of a double mutant rat ERK2 complexed with a type II quinazoline inhibitor”. X-ray diffraction, 1 ligand (G17), 4 pockets (best druggability 0.79). MolNFT v1 #94732 on…
- PDB
- 4I5H
- 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
- P63086
- Ligands
- G17
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 335 | 39% helix, 15% strand | P63086 |
Ligands and binding sites
- G17 · N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide · ligand · 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 | 467 | 0.79 | 0.87 | 63 | G17 |
| 2 | 163 | 0.50 | 0.78 | 28 | empty |
| 3 | 57 | 0.32 | 0.76 | 16 | empty |
| 4 | 69 | 0.29 | 0.72 | 12 | empty |
Compared structures
- 4I5H · Crystal Structure of a Double Mutant Rat Erk2 Complexed With a Type II Quinazoline… · 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 0.93
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 4I5H · PDBe 4I5H · UniProt P63086
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.