MolNFT v1 · #138451 · protein

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

5WJJ · Mitogen-activated protein kinase 14: “Structure-based design, synthesis, and biological evaluation of IMIDAZO[1,2-B]PYRIDAZINE-based P38 MAP kinase…”. X-ray diffraction, 1 ligand (AQY), 6 pockets (best druggability 0.68). MolNFT v1…

PDB: 5WJJ
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: AQY
Pockets: 6 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	338	40% helix, 16% strand	Q16539

Ligands and binding sites

AQY · N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide · ligand · chains A

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

Pockets

6 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	404	0.68	0.80	54	AQY
2	114	0.40	0.76	26	empty
3	68	0.39	0.79	15	empty
4	93	0.35	0.74	18	empty
5	67	0.32	0.75	17	empty

Compared structures

5WJJ · 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 5WJJ · PDBe 5WJJ · UniProt Q16539

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