MolNFT v1 · #63844 · protein

P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)- 2-isopropylamino-8-methyl-8H-PYRIDO[2,3-D]PYRIMIDIN-7-one

3FLY · Mitogen-activated protein kinase 14: “P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)…”. X-ray diffraction, 1 ligand (FLY), 6 pockets (best druggability 0.67). MolNFT v1 #63844 on GenesisL1: 3D structure…

PDB: 3FLY
Type: protein
Length: 347 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: Q16539
Ligands: FLY
Pockets: 6 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	347	40% helix, 15% strand	Q16539

Ligands and binding sites

FLY · 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	366	0.67	0.81	45	FLY
2	149	0.44	0.75	26	empty
3	67	0.33	0.76	19	empty
4	62	0.28	0.73	19	empty
5	50	0.26	0.73	13	empty

Compared structures

3FLY · P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-m… · 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 3FLY · PDBe 3FLY · UniProt Q16539

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