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MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2- hydroxyphenyl)-N-METHYLBENZO[B]THIOPHENE-2-carboxamide

Analyse MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3KA0
Type: protein
Length: 279 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: MAP kinase-activated protein kinase 2
EC: 2.7.11.1
UniProt: P49137
Ligands: MK3
Pockets: 4 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	MAP kinase-activated protein kinase 2 (EC 2.7.11.1)	protein	279	43% helix, 17% strand	P49137

Ligands and binding sites

MK3 · 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide · 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	82	0.57	0.86	18	empty
2	164	0.47	0.76	26	MK3
3	90	0.42	0.78	20	empty
4	107	0.39	0.76	20	empty

Compared structures

3KA0 · MK2 complex with inhibitor 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenz… · 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 P49137
Elsewhere: RCSB PDB 3KA0 · PDBe 3KA0 · UniProt P49137

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