MolNFT v1 · #163867 · protein

Crystal structure of P38 alpha in complex with compound 77 (MCP41)

6SFJ · Mitogen-activated protein kinase 14: “Crystal structure of P38 alpha in complex with compound 77 (MCP41)”. X-ray diffraction, 1 ligand (LBB), 6 pockets (best druggability 0.75). MolNFT v1 #163867 on GenesisL1: 3D structure, binding…

PDB: 6SFJ
Type: protein
Length: 341 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.11.24
UniProt: Q16539
Ligands: LBB
Pockets: 6 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	341	39% helix, 13% strand	Q16539

Ligands and binding sites

LBB · ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide · ligand · chains A

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

Pockets

6 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	599	0.75	0.81	51	LBB
2	117	0.38	0.74	17	empty
3	94	0.36	0.75	19	empty
4	73	0.32	0.74	15	empty
5	51	0.27	0.74	14	empty

Compared structures

6SFJ · Crystal structure of p38 alpha in complex with compound 77 (MCP41) · 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 Q16539
Elsewhere: RCSB PDB 6SFJ · PDBe 6SFJ · UniProt Q16539

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.