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Structure-based design, synthesis, and biological evaluation of IMIDAZO[1,2-B]PYRIDAZINE-based P38 MAP kinase inhibitors

Analyse Structure-based design, synthesis, and biological evaluation of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6ANL
Type: protein
Length: 338 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: T75
Pockets: 7 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	338	38% helix, 16% strand	Q16539

Ligands and binding sites

T75 · Tak-715 · ligand · chains A

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

Pockets

7 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	379	0.68	0.81	50	T75
2	134	0.44	0.76	17	empty
3	77	0.40	0.78	16	empty
4	72	0.36	0.77	19	empty
5	77	0.33	0.74	15	empty

Compared structures

6ANL · 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 6ANL · PDBe 6ANL · UniProt Q16539

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