MolNFT v1 · #125565 · protein

A clickable covalent ERK 1/2 inhibitor

5LCK · Mitogen-activated protein kinase 1: “A clickable covalent ERK 1/2 inhibitor”. X-ray diffraction, 2 ligands (6TT, SO4), 3 pockets (best druggability 0.69). MolNFT v1 #125565 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5LCK
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: 6TT, SO4
Pockets: 3 · best druggability 0.69

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

6TT · ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide · ligand · chains A
SO4 · Sulfate ion · ion · 4 copies · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	304	0.69	0.83	32	6TT
2	132	0.51	0.80	29	empty
3	61	0.29	0.74	17	SO4

Modifications

Observed in the structure: 2 modified, 1 covalent (artifact, covalent ligand).

Compared structures

5LCK · A Clickable Covalent ERK 1/2 Inhibitor · 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 5LCK · PDBe 5LCK · UniProt P28482

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