MolNFT v2 · #218562 · protein

ERK2 covalently bound to RU83 cyclohexe based inhibitor

8R5F · Mitogen-activated protein kinase 1: “ERK2 covalently bound to RU83 cyclohexe based inhibitor”. X-ray diffraction at 1.65, 2 ligands (ANP, Y3H), 3 pockets (best druggability 0.74). MolNFT v2 #218562 on GenesisL1: 3D structure…

PDB: 8R5F
Type: protein
Length: 337 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.65
Source: Homo sapiens
Molecule: Mitogen-activated protein kinase 1
EC: 2.7.11.24
UniProt: P28482
Ligands: ANP, Y3H
Pockets: 3 · best druggability 0.74

Structure

x-ray diffraction · resolution 1.65 · 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	337	39% helix, 16% strand	P28482

Ligands and binding sites

ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
Y3H · ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate · ligand · chains A
GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	324	0.74	0.86	43	ANP
2	71	0.36	0.77	17	empty
3	73	0.31	0.74	17	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

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 8R5F · PDBe 8R5F · UniProt P28482

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