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Fragment KCL615 in complex with MAP kinase P38-alpha

Analyse Fragment KCL615 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: 6SPL
Type: protein
Length: 345 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: LOW, SB4, CA, CL
Pockets: 2 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	345	39% helix, 16% strand	P47811

Ligands and binding sites

LOW · (5~{S},7~{R})-3-azanyladamantan-1-ol · ligand · 3 copies · chains A
SB4 · 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole · ligand · chains A
CA · Calcium ion · metal · 3 copies · chains A
CL · Chloride ion · ion · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 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	299	0.67	0.82	39	SB4
2	326	0.58	0.77	47	empty

Compared structures

6SPL · Fragment KCL615 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 6SPL · PDBe 6SPL · UniProt P47811

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