MolNFT v1 · #31918 · protein

P38ALPHA bound to RO3201195

2BAQ · Mitogen-activated protein kinase 14: “P38ALPHA bound to RO3201195”. X-ray diffraction, 1 ligand (PQB), 6 pockets (best druggability 0.69). MolNFT v1 #31918 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2BAQ
Type: protein
Length: 330 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: PQB
Pockets: 6 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.1.37)	protein	330	38% helix, 15% strand	Q16539

Ligands and binding sites

PQB · [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2R)-2,3-dihydroxypropyl]oxy}phenyl)methanone · ligand · chains A

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

Pockets

6 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	197	0.69	0.86	36	PQB
2	215	0.60	0.81	26	empty
3	122	0.41	0.75	19	empty
4	65	0.32	0.75	18	empty
5	58	0.29	0.74	14	empty

Modifications

Observed in the structure: 1 modified (oxidation).

Compared structures

2BAQ · p38alpha bound to Ro3201195 · 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 2BAQ · PDBe 2BAQ · UniProt Q16539

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