MolNFT v1 · #72958 · protein

Crystal structure of phosphorylated P38 alpha in complex with DP802

3NNX · Mitogen-activated protein kinase 14: “Crystal structure of phosphorylated P38 alpha in complex with DP802”. X-ray diffraction, 1 ligand (EDD), 4 pockets (best druggability 0.76). MolNFT v1 #72958 on GenesisL1: 3D structure, binding…

PDB: 3NNX
Type: protein
Length: 337 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: EDD
Pockets: 4 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	337	38% helix, 16% strand	Q16539

Ligands and binding sites

EDD · 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide · ligand · chains A

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

Pockets

4 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	640	0.76	0.82	66	EDD
2	92	0.34	0.74	18	empty
3	64	0.31	0.75	13	empty
4	64	0.31	0.74	16	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

3NNX · Crystal structure of phosphorylated P38 alpha in complex with DP802 · 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 3NNX · PDBe 3NNX · UniProt Q16539

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