MolNFT v1 · #161419 · protein

P38 alpha complex with AR117046

6QE1 · Mitogen-activated protein kinase 14: “P38 alpha complex with AR117046”. X-ray diffraction, 2 ligands (I46, HYW), 4 pockets (best druggability 0.75). MolNFT v1 #161419 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6QE1
Type: protein
Length: 328 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: I46, HYW
Pockets: 4 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	328	42% helix, 15% strand	Q16539

Ligands and binding sites

I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · chains A
HYW · 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	496	0.75	0.83	52	HYW
2	133	0.68	0.89	21	I46
3	92	0.36	0.74	18	empty
4	55	0.28	0.74	15	empty

Compared structures

6QE1 · P38 alpha complex with AR117046 · 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 6QE1 · PDBe 6QE1 · UniProt Q16539

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