MolNFT v2 · #129918 · protein

p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12

5OMG · Mitogen-activated protein kinase 14: “p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12”. X-ray diffraction at 2, 1 ligand (9Y8), 5 pockets (best druggability 0.71). MolNFT v2 #129918 on GenesisL1: 3D structure…

PDB: 5OMG
Type: protein
Length: 337 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2
Source: Homo sapiens
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.11.24
UniProt: Q16539
Ligands: 9Y8
Pockets: 5 · best druggability 0.71

Structure

x-ray diffraction · resolution 2 · 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	337	39% helix, 16% strand	Q16539

Ligands and binding sites

9Y8 · 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide · ligand · chains A
BOG · octyl beta-D-glucopyranoside · additive · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	267	0.71	0.85	44	9Y8
2	199	0.66	0.85	28	BOG
3	200	0.63	0.83	31	empty
4	126	0.41	0.75	16	empty
5	59	0.31	0.75	13	empty

Compared structures

5OMG · P38ALPHA in complex with pyrazolobenzothiazine inhibitor COXP4M12 · 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 5OMG · PDBe 5OMG · UniProt Q16539

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