MolNFT v1 · #31913 · protein

P38ALPHA MAP kinase bound to pyrazoloamine

2BAL · Mitogen-activated protein kinase 14: “P38ALPHA MAP kinase bound to pyrazoloamine”. X-ray diffraction, 1 ligand (PQA), 3 pockets (best druggability 0.66). MolNFT v1 #31913 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2BAL
Type: protein
Length: 338 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.1.37
UniProt: Q16539
Ligands: PQA
Pockets: 3 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.1.37)	protein	338	40% helix, 16% strand	Q16539

Ligands and binding sites

PQA · [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone · ligand · chains A

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

Pockets

3 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	267	0.66	0.82	31	PQA
2	249	0.52	0.75	40	empty
3	69	0.32	0.74	15	empty

Modifications

Observed in the structure: 1 modified (oxidation).

Compared structures

2BAL · p38alpha MAP kinase bound to pyrazoloamine · 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 2BAL · PDBe 2BAL · UniProt Q16539

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