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Structure-based design, synthesis, and biological evaluation of IMIDAZO[4,5-B]PYRIDINE-2-one based P38 MAP kinase inhibitors by scaffold hopping - compound 10

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PDB: 6M9L
Type: protein
Length: 331 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: J9G
Pockets: 5 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	331	37% helix, 16% strand	Q16539

Ligands and binding sites

J9G · 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one · ligand · chains A

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

Pockets

5 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	335	0.64	0.80	40	J9G
2	105	0.39	0.75	17	empty
3	57	0.34	0.78	19	empty
4	70	0.33	0.75	14	empty
5	71	0.32	0.75	18	empty

Compared structures

6M9L · Structure-based Design, Synthesis, and Biological Evaluation of… · 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 6M9L · PDBe 6M9L · UniProt Q16539

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