MolNFT v1 · #68688 · protein

P38ALPHA bound to novel dfg-out compound pf-00416121

3K3J · Mitogen-activated protein kinase 14: “P38ALPHA bound to novel dfg-out compound pf-00416121”. X-ray diffraction, 2 ligands (F4C, I46), 4 pockets (best druggability 0.71). MolNFT v1 #68688 on GenesisL1: 3D structure, binding sites and…

PDB: 3K3J
Type: protein
Length: 329 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: F4C, I46
Pockets: 4 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	329	40% helix, 15% strand	Q16539

Ligands and binding sites

F4C · 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide · ligand · chains A
I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	514	0.71	0.80	59	F4C
2	130	0.67	0.88	20	I46
3	96	0.38	0.76	20	empty
4	55	0.28	0.74	16	empty

Compared structures

3K3J · P38alpha bound to novel DFG-out compound PF-00416121 · 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 3K3J · PDBe 3K3J · UniProt Q16539

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