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

Analyse Crystal structure of P38ALPHA in complex with lipid pocket ligand 9H in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5N65
Type: protein
Length: 333 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: 8OT
Pockets: 4 · best druggability 0.68

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	333	42% helix, 16% strand	Q16539

Ligands and binding sites

8OT · 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine · ligand · 2 copies · 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	511	0.68	0.78	57	8OT
2	255	0.68	0.83	29	8OT
3	100	0.39	0.76	23	empty
4	94	0.36	0.75	17	empty

Compared structures

5N65 · Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h · 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 5N65 · PDBe 5N65 · UniProt Q16539

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