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Fragment KCL_804 in complex with MAP kinase P38-alpha

Analyse Fragment KCL_804 in complex with MAP kinase P38-alpha in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6Y82
Type: protein
Length: 348 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: P47811
Ligands: SB4, 308, CA
Pockets: 5 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	348	38% helix, 16% strand	P47811

Ligands and binding sites

SB4 · 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole · ligand · chains A
308 · (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine · ligand · chains A
CA · Calcium ion · metal · 4 copies · 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	232	0.68	0.85	33	SB4
2	330	0.59	0.77	45	empty
3	91	0.44	0.79	25	empty
4	133	0.36	0.73	16	empty
5	59	0.29	0.74	13	308

Compared structures

6Y82 · Fragment KCL_804 in complex with MAP kinase p38-alpha · 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 P47811
Elsewhere: RCSB PDB 6Y82 · PDBe 6Y82 · UniProt P47811

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