Magnesium in PDB 8r5e: JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor

All present enzymatic activity of JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor:
2.7.11.24;

The structure of JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor, PDB code: 8r5e was solved by P.Sok, A.Poti, A.Remenyi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.77 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.341, 75.249, 82.869, 90, 90, 90
R / Rfree (%)	17.4 / 22.2

The binding sites of Magnesium atom in the JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor (pdb code 8r5e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor, PDB code: 8r5e:

Magnesium binding site 1 out of 1 in the JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of JNK1 Covalently Bound to RU77 Cyclohexenone Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:62.4 occ:1.00 O A:HOH599 1.9 52.8 1.0 O1G A:ANP402 2.0 83.1 1.0 OD1 A:ASN156 2.1 50.2 1.0 O A:HOH539 2.2 40.8 1.0 O2A A:ANP402 2.4 78.7 1.0 PG A:ANP402 3.2 91.9 1.0 CG A:ASN156 3.2 41.9 1.0 O3A A:ANP402 3.2 90.3 1.0 PA A:ANP402 3.3 79.1 1.0 N3B A:ANP402 3.3 93.4 1.0 ND2 A:ASN156 3.7 42.7 1.0 O1A A:ANP402 3.9 87.6 1.0 PB A:ANP402 4.0 102.8 1.0 O2G A:ANP402 4.0 92.3 1.0 OD2 A:ASP169 4.1 41.5 1.0 NZ A:LYS55 4.2 61.5 1.0 O3G A:ANP402 4.2 82.3 1.0 CB A:ASP169 4.3 29.7 1.0 CG A:ASP169 4.5 34.4 1.0 CB A:ASN156 4.5 33.0 1.0 O5' A:ANP402 4.7 70.7 1.0 O1B A:ANP402 4.8 110.6 1.0 NH2 A:ARG69 5.0 46.3 1.0

A.Poti, P.Sok, A.Remenyi. The Covalent Coordination of Cyclohexenone Inhibitors in the Map Kinase Docking Groove To Be Published.