MolNFT v1 · #28840 · protein

Crystal structure of P38 alpha in complex with a selective pyridazine inhibitor

1YQJ · Mitogen-activated protein kinase 14: “Crystal structure of P38 alpha in complex with a selective pyridazine inhibitor”. X-ray diffraction, 2 ligands (6NP, SO4), 5 pockets (best druggability 0.72). MolNFT v1 #28840 on GenesisL1: 3D…

PDB: 1YQJ
Type: protein
Length: 356 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: 6NP, SO4
Pockets: 5 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.1.37)	protein	356	40% helix, 14% strand	Q16539

Ligands and binding sites

6NP · 6((S)-3-benzylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine · ligand · chains A
SO4 · Sulfate ion · ion · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	676	0.72	0.79	66	6NP
2	228	0.54	0.77	24	empty
3	52	0.28	0.74	16	empty
4	54	0.28	0.74	18	empty
5	52	0.27	0.73	13	empty

Compared structures

1YQJ · Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor · 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 1YQJ · PDBe 1YQJ · UniProt Q16539

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