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Identification of novel P38 alpha MAP kinase inhibitors using fragment-based lead generation.

Analyse Identification of novel P38 alpha MAP kinase inhibitors using fragment-based… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1WBS
Type: protein
Length: 351 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.1.37
UniProt: Q16539
Ligands: LI2
Pockets: 4 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.1.37)	protein	351	39% helix, 15% strand	Q16539

Ligands and binding sites

LI2 · 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide · ligand · chains A
GOL · Glycerol · additive · 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	715	0.79	0.83	72	LI2
2	140	0.45	0.76	19	empty
3	103	0.40	0.76	29	empty
4	57	0.28	0.74	15	empty

Compared structures

1WBS · Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead… · 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 1WBS · PDBe 1WBS · UniProt Q16539

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