MolNFT v1 · #128133 · protein

Human ERK2 with an ERK1/2 inhibitor

5NHH · Mitogen-activated protein kinase 1: “Human ERK2 with an ERK1/2 inhibitor”. X-ray diffraction, 2 ligands (8XH, SO4), 4 pockets (best druggability 0.64). MolNFT v1 #128133 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5NHH
Type: protein
Length: 348 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: 8XH, SO4
Pockets: 4 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 1 (EC 2.7.11.24)	protein	348	40% helix, 16% strand	P28482

Ligands and binding sites

8XH · 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	283	0.64	0.81	36	SO4, 8XH
2	128	0.52	0.81	27	empty
3	86	0.37	0.76	19	empty
4	52	0.29	0.76	13	empty

Compared structures

5NHH · 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 5NHH · PDBe 5NHH · UniProt P28482

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