MolNFT v1 · #114600 · protein

ERK2 complexed with a N-H tetrahydroazaindazole

5BUJ · Mitogen-activated protein kinase 1: “ERK2 complexed with a N-H tetrahydroazaindazole”. X-ray diffraction, 1 ligand (4VB), 4 pockets (best druggability 0.70). MolNFT v1 #114600 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5BUJ
Type: protein
Length: 331 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: 4VB
Pockets: 4 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 1 (EC 2.7.11.24)	protein	331	41% helix, 16% strand	P28482

Ligands and binding sites

4VB · 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	313	0.70	0.84	39	4VB
2	78	0.44	0.80	19	empty
3	53	0.31	0.77	16	empty
4	72	0.29	0.73	19	empty

Compared structures

5BUJ · ERK2 complexed with a N-H tetrahydroazaindazole · 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 5BUJ · PDBe 5BUJ · UniProt P28482

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