MolNFT v1 · #127759 · protein

Crystal structure of P38ALPHA in complex with lipid pocket ligand 9C

5N63 · Mitogen-activated protein kinase 14: “Crystal structure of P38ALPHA in complex with lipid pocket ligand 9C”. X-ray diffraction, 1 ligand (8OW), 4 pockets (best druggability 0.69). MolNFT v1 #127759 on GenesisL1: 3D structure…

PDB: 5N63
Type: protein
Length: 325 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: 8OW
Pockets: 4 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	325	42% helix, 16% strand	Q16539

Ligands and binding sites

8OW · ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4, 7-diamine · 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	170	0.69	0.87	21	8OW
2	467	0.68	0.79	49	empty
3	152	0.46	0.76	28	empty
4	119	0.41	0.75	18	empty

Compared structures

5N63 · Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c · 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 5N63 · PDBe 5N63 · UniProt Q16539

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