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Crystal structure of P38 alpha in complex with compound 75 (MCP33)

Analyse Crystal structure of P38 alpha in complex with compound 75 (MCP33) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6SFI
Type: protein
Length: 340 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: LB5
Pockets: 5 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	340	39% helix, 14% strand	Q16539

Ligands and binding sites

LB5 · ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	509	0.80	0.87	53	LB5
2	125	0.42	0.76	18	empty
3	93	0.40	0.77	16	empty
4	75	0.35	0.76	19	empty
5	76	0.35	0.75	14	empty

Compared structures

6SFI · Crystal structure of p38 alpha in complex with compound 75 (MCP33) · 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 6SFI · PDBe 6SFI · UniProt Q16539

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