MolNFT v1 · #25996 · protein

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

1WBV · Mitogen-activated protein kinase 14: “Identification of novel P38 alpha MAP kinase inhibitors using fragment-based lead generation.”. X-ray diffraction, 1 ligand (LI3), 4 pockets (best druggability 0.78). MolNFT v1 #25996 on…

PDB: 1WBV
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: LI3
Pockets: 4 · best druggability 0.78

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 2.7.1.37)	protein	351	42% helix, 15% strand	Q16539

Ligands and binding sites

LI3 · 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide · ligand · chains A
GOL · Glycerol · additive · 3 copies · chains A
DMS · Dimethyl sulfoxide · 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	681	0.78	0.83	71	LI3, GOL, DMS
2	134	0.43	0.75	18	empty
3	117	0.41	0.76	24	empty
4	54	0.28	0.74	15	GOL

Compared structures

1WBV · 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 1WBV · PDBe 1WBV · UniProt Q16539

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