Magnesium in PDB 1xuo: X-Ray Structure of Lfa-1 I-Domain Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution

The structure of X-Ray Structure of Lfa-1 I-Domain Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution, PDB code: 1xuo was solved by S.Wattanasin, J.Kallen, S.Myers, Q.Guo, M.Sabio, C.Ehrhardt, R.Albert, U.Hommel, G.Weckbecker, K.Welzenbach, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.259, 59.995, 142.616, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.4

The binding sites of Magnesium atom in the X-Ray Structure of Lfa-1 I-Domain Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution (pdb code 1xuo). 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 Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution, PDB code: 1xuo:
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 Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution


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 Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg312 b:10.9 occ:1.00 O A:HOH403 2.0 11.2 1.0 OG A:SER141 2.0 10.5 1.0 O A:HOH402 2.1 11.3 1.0 OG A:SER139 2.2 10.1 1.0 OD1 A:ASP239 2.2 9.2 1.0 CB A:SER139 3.2 11.8 1.0 CG A:ASP239 3.2 10.7 1.0 CB A:SER141 3.2 12.1 1.0 OD2 A:ASP239 3.4 10.9 1.0 OG1 A:THR206 3.8 12.2 1.0 OD2 A:ASP137 4.1 10.5 1.0 O A:HOH411 4.1 17.6 1.0 OD1 A:ASP137 4.1 11.4 1.0 N A:SER141 4.1 12.1 1.0 CA A:SER141 4.2 11.6 1.0 C A:ASP239 4.2 10.1 1.0 O A:ASP239 4.3 9.4 1.0 N A:GLY240 4.4 10.3 1.0 CA A:SER139 4.5 11.6 1.0 CA A:GLY240 4.5 11.9 1.0 CB A:ASP239 4.5 9.8 1.0 CG A:ASP137 4.5 11.4 1.0 C A:SER139 4.7 11.9 1.0 CA A:ASP239 4.8 9.8 1.0 C A:SER141 4.9 12.1 1.0 N A:MET140 5.0 13.0 1.0 N A:LEU142 5.0 11.4 1.0 N A:ASP239 5.0 9.6 1.0

Magnesium binding site 2 out of 2 in the X-Ray Structure of Lfa-1 I-Domain Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution


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 Bound to A 1,4-Diazepane- 2,5-Dione Inhibitor at 1.8A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg312 b:12.8 occ:1.00 O B:HOH313 2.1 13.5 1.0 OG B:SER141 2.1 12.6 1.0 OD1 B:ASP239 2.1 11.9 1.0 O A:HOH404 2.1 12.6 1.0 O A:HOH405 2.1 12.9 1.0 OG B:SER139 2.2 12.9 1.0 CG B:ASP239 3.1 14.5 1.0 CB B:SER141 3.2 14.9 1.0 CB B:SER139 3.2 14.4 1.0 OD2 B:ASP239 3.4 12.7 1.0 O B:ASP239 4.0 12.7 1.0 C B:ASP239 4.0 14.1 1.0 OD1 B:ASP137 4.0 14.7 1.0 OD2 B:ASP137 4.0 13.4 1.0 OG1 B:THR206 4.0 14.8 1.0 OE2 A:GLU284 4.1 16.3 1.0 N B:GLY240 4.2 14.1 1.0 N B:SER141 4.2 15.8 1.0 CA B:SER141 4.2 14.7 1.0 OE1 A:GLU284 4.3 16.8 1.0 O B:HOH316 4.3 18.1 1.0 CA B:GLY240 4.4 14.6 1.0 CB B:ASP239 4.4 14.1 1.0 O B:HOH337 4.4 32.8 1.0 CG B:ASP137 4.5 14.6 1.0 CA B:SER139 4.5 14.8 1.0 CD A:GLU284 4.6 15.0 1.0 CA B:ASP239 4.6 14.0 1.0 C B:SER139 4.8 14.8 1.0 C B:SER141 4.9 14.8 1.0 N B:ASP239 4.9 13.7 1.0 N B:LEU142 4.9 14.1 1.0

S.Wattanasin, J.Kallen, S.Myers, Q.Guo, M.Sabio, C.Ehrhardt, R.Albert, U.Hommel, G.Weckbecker, K.Welzenbach, G.Weitz-Schmidt. 1,4-Diazepane-2,5-Diones As Novel Inhibitors of Lfa-1 Bioorg.Med.Chem.Lett. V. 15 1217 2005.
ISSN: ISSN 0960-894X
PubMed: 15686945
DOI: 10.1016/J.BMCL.2004.11.072