MolNFT v1 · #37888 · protein

P38 kinase crystal structure in complex with RO3201195

2GFS · Mitogen-activated protein kinase 14: “P38 kinase crystal structure in complex with RO3201195”. X-ray diffraction, 1 ligand (PQB), 5 pockets (best druggability 0.69). MolNFT v1 #37888 on GenesisL1: 3D structure, binding sites and…

PDB: 2GFS
Type: protein
Length: 344 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: 5 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.1.37)	protein	344	40% helix, 13% 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

5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	506	0.69	0.79	53	PQB
2	97	0.36	0.74	17	empty
3	64	0.34	0.77	17	empty
4	54	0.28	0.74	15	empty
5	60	0.26	0.73	19	empty

Compared structures

2GFS · P38 Kinase Crystal Structure in complex with 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 2GFS · PDBe 2GFS · UniProt Q16539

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