MolNFT v1 · #128140 · protein

Human ERK2 with an ERK1/2 inhibitor

5NHO · Mitogen-activated protein kinase 1: “Human ERK2 with an ERK1/2 inhibitor”. X-ray diffraction, 2 ligands (8XN, SO4), 4 pockets (best druggability 0.65). MolNFT v1 #128140 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5NHO
Type: protein
Length: 343 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: 8XN, SO4
Pockets: 4 · best druggability 0.65

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	343	40% helix, 15% strand	P28482

Ligands and binding sites

8XN · (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one · ligand · chains A
SO4 · Sulfate ion · ion · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	299	0.65	0.81	38	8XN
2	78	0.49	0.83	18	empty
3	100	0.37	0.75	16	empty
4	67	0.34	0.77	17	empty

Compared structures

5NHO · Human Erk2 with an Erk1/2 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 5NHO · PDBe 5NHO · UniProt P28482

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