Magnesium in PDB 4zji: PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine

All present enzymatic activity of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine:
2.7.11.1;

The structure of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine, PDB code: 4zji was solved by S.Gutmann, G.Rummel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.81 / 1.99
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.520, 115.060, 116.360, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22

The structure of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Magnesium atom in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine (pdb code 4zji). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine, PDB code: 4zji:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg602 b:29.6 occ:1.00 O C:GLU461 1.9 23.6 1.0 O C:HOH779 2.0 36.6 1.0 O C:HOH725 2.0 35.1 1.0 O C:HOH778 2.1 30.2 1.0 O C:HOH701 2.1 27.3 1.0 O C:HOH807 2.2 34.6 1.0 C C:GLU461 3.1 25.9 1.0 O C:GLU456 4.0 22.2 1.0 CA C:GLU461 4.0 23.0 1.0 C C:PRO462 4.1 28.5 1.0 N C:PRO462 4.1 26.3 1.0 O C:ILE458 4.1 24.1 1.0 O C:PRO462 4.1 25.5 1.0 N C:GLU461 4.2 26.3 1.0 CA C:PRO462 4.2 26.5 1.0 CB C:GLU461 4.2 23.0 1.0 O C:HOH878 4.4 55.3 1.0 CA C:GLU456 4.4 19.9 1.0 O C:ILE455 4.5 20.3 1.0 C C:GLU456 4.5 22.9 1.0 N C:PRO463 4.6 26.8 1.0 OE1 C:GLU456 4.9 62.4 1.0

Magnesium binding site 2 out of 2 in the PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PAK1 in Complex with 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin- 1-Yl)-Dibenzodiazepine within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg602 b:30.1 occ:1.00 O D:GLU461 1.9 26.1 1.0 O D:HOH735 2.1 35.7 1.0 O D:HOH701 2.1 25.9 1.0 O D:HOH768 2.1 37.6 1.0 O D:HOH806 2.1 39.5 1.0 O D:HOH764 2.2 28.9 1.0 C D:GLU461 3.1 28.7 1.0 O D:GLU456 3.9 23.6 1.0 CA D:GLU461 4.0 24.7 1.0 C D:PRO462 4.1 32.1 1.0 O D:PRO462 4.1 30.2 1.0 O D:ILE458 4.1 26.1 1.0 N D:PRO462 4.1 29.5 1.0 N D:GLU461 4.1 26.8 1.0 CB D:GLU461 4.2 24.0 1.0 CA D:PRO462 4.2 29.5 1.0 O D:ILE455 4.4 25.0 1.0 CA D:GLU456 4.4 22.4 1.0 C D:GLU456 4.5 25.1 1.0 N D:PRO463 4.6 29.0 1.0 O D:HOH846 5.0 54.8 1.0

A.S.Karpov, P.Amiri, C.Bellamacina, M.H.Bellance, W.Breitenstein, D.Daniel, R.Denay, D.Fabbro, C.Fernandez, I.Galuba, S.Guerro-Lagasse, S.Gutmann, L.Hinh, W.Jahnke, J.Klopp, A.Lai, M.K.Lindvall, S.Ma, H.Mobitz, S.Pecchi, G.Rummel, K.Shoemaker, J.Trappe, C.Voliva, S.W.Cowan-Jacob, A.L.Marzinzik. Optimization of A Dibenzodiazepine Hit to A Potent and Selective Allosteric PAK1 Inhibitor. Acs Med.Chem.Lett. V. 6 776 2015.
ISSN: ISSN 1948-5875
PubMed: 26191365
DOI: 10.1021/ACSMEDCHEMLETT.5B00102