Magnesium in PDB 7kc6: X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K

The structure of X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K, PDB code: 7kc6 was solved by R.A.Woldeyes, K.K.Hallenbeck, S.J.Pfaff, G.Lee, S.V.Cortez, M.J.Kelly, K.Akassoglou, M.R.Arkin, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.37 / 1.85
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.889, 46.078, 127.233, 90, 104.61, 90
R / Rfree (%)	17.3 / 22.5

The binding sites of Magnesium atom in the X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K (pdb code 7kc6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K, PDB code: 7kc6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg402 b:29.1 occ:1.00 OG1 C:THR206 2.7 20.4 1.0 HA3 C:GLY240 2.7 30.9 1.0 OD2 C:ASP137 2.8 22.0 1.0 OG C:SER139 2.8 28.4 1.0 OD1 C:ASP239 2.9 26.2 1.0 HG21 C:THR206 3.1 17.5 1.0 O C:HOH533 3.1 35.5 1.0 OG C:SER141 3.3 34.4 1.0 O C:HOH504 3.3 33.8 1.0 HG23 C:THR206 3.3 17.5 1.0 HG1 C:THR206 3.3 24.5 1.0 N C:GLY240 3.4 24.6 1.0 H C:GLY240 3.4 29.5 1.0 CA C:GLY240 3.4 25.8 1.0 HB3 C:SER139 3.4 25.8 1.0 CG2 C:THR206 3.5 14.6 1.0 CB C:SER139 3.6 21.5 1.0 CG C:ASP137 3.6 23.2 1.0 OD1 C:ASP137 3.6 23.9 1.0 CB C:THR206 3.6 18.5 1.0 H C:ASP239 3.7 20.4 1.0 HB2 C:SER139 3.8 25.8 1.0 HG1 C:THR238 3.8 27.6 1.0 C C:ASP239 3.9 15.5 1.0 CG C:ASP239 4.0 24.6 1.0 HB C:THR206 4.0 22.2 1.0 O C:HOH542 4.1 41.7 1.0 O C:HOH553 4.2 34.8 1.0 HA2 C:GLY240 4.2 30.9 1.0 OG1 C:THR238 4.2 23.0 1.0 C C:GLY240 4.2 33.0 1.0 O C:ASP239 4.3 25.1 1.0 O C:GLY240 4.4 18.7 1.0 N C:ASP239 4.4 17.1 1.0 HG22 C:THR206 4.4 17.5 1.0 CB C:SER141 4.6 31.1 1.0 CA C:ASP239 4.6 15.3 1.0 HB3 C:SER141 4.7 37.3 1.0 OD2 C:ASP239 4.8 35.2 1.0 H C:SER139 4.8 27.8 1.0 H C:SER141 4.8 38.6 1.0 CA C:THR206 4.9 16.6 1.0 HA C:THR206 4.9 19.9 1.0 CB C:ASP239 4.9 28.8 1.0 O C:GLU241 5.0 16.6 1.0 HB2 C:SER141 5.0 37.3 1.0

Magnesium binding site 2 out of 2 in the X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Structure of Lfa-1 I Domain in Complex with Lovastatin Collected at 273 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:55.1 occ:1.00 OG A:SER139 2.2 24.7 1.0 OD1 A:ASP137 2.6 12.8 0.4 OD1 A:ASP239 2.6 26.7 1.0 N A:MET140 3.0 23.4 0.9 N A:MET140 3.0 24.1 0.1 CG A:MET140 3.2 29.0 0.9 HG1 A:THR206 3.2 29.9 1.0 N A:SER139 3.3 26.1 1.0 CB A:SER139 3.3 14.7 1.0 OG1 A:THR206 3.4 24.9 1.0 C A:SER139 3.4 34.3 1.0 CG A:ASP239 3.4 29.3 1.0 CA A:SER139 3.5 19.2 1.0 OD1 A:ASP137 3.5 20.2 0.6 OD2 A:ASP239 3.5 28.3 1.0 CG A:ASP137 3.6 23.2 0.4 OD2 A:ASP137 3.7 20.6 0.6 CG A:ASP137 3.8 17.7 0.6 CB A:MET140 3.8 25.9 0.1 O A:HOH510 3.9 44.2 1.0 CA A:MET140 3.9 31.9 0.1 CB A:MET140 3.9 25.1 0.9 CA A:MET140 3.9 31.7 0.9 OD2 A:ASP137 4.0 14.5 0.4 SD A:MET140 4.2 56.8 0.9 SD A:MET140 4.2 47.9 0.1 HG23 A:THR206 4.2 21.2 1.0 CE A:MET140 4.2 45.4 0.9 C A:GLY138 4.3 33.3 1.0 O A:SER139 4.3 29.5 1.0 HG21 A:THR206 4.4 21.2 1.0 O A:LEU205 4.4 16.0 1.0 H A:ASP239 4.5 24.4 1.0 HA3 A:GLY240 4.5 31.6 1.0 CB A:THR206 4.5 27.9 1.0 CG2 A:THR206 4.6 17.6 1.0 CG A:MET140 4.6 36.5 0.1 HB2 A:ASP137 4.7 30.2 0.4 O A:ASP137 4.7 22.3 0.6 CB A:ASP137 4.8 25.2 0.4 O A:LEU204 4.8 26.4 1.0 CB A:ASP239 4.9 17.1 1.0 N A:GLY240 4.9 27.1 1.0 HB3 A:ASP137 4.9 30.3 0.6 C A:ASP137 4.9 24.4 0.6 CA A:GLY138 4.9 19.2 1.0 H A:GLY240 4.9 32.5 1.0 HA A:THR206 5.0 20.7 1.0 CB A:ASP137 5.0 25.2 0.6 C A:ASP239 5.0 27.8 1.0

R.A.Woldeyes, K.K.Hallenbeck, S.J.Pfaff, G.Lee, S.V.Cortez, M.J.Kelly, K.Akassoglou, M.R.Arkin, J.S.Fraser. Divergent Conformational Dynamics Controls Allosteric Ligand Accessibility Across Evolutionarily Related I-Domain-Containing Integrins To Be Published.