Magnesium in PDB 1osg: Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold

The structure of Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold, PDB code: 1osg was solved by N.C.Gordon, B.Pan, S.G.Hymowitz, J.P.Yin, R.F.Kelley, A.G.Cochran, M.Yan, V.M.Dixit, W.J.Fairbrother, M.A.Starovasnik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	121.633, 121.633, 157.214, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 28.6

The binding sites of Magnesium atom in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold (pdb code 1osg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold, PDB code: 1osg:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:56.8 occ:1.00 OE1 A:GLN234 2.4 24.0 1.0 MG A:MG702 2.4 58.5 1.0 OE1 B:GLN234 2.5 24.2 1.0 OE1 C:GLN234 2.9 22.7 1.0 CD A:GLN234 3.4 26.2 1.0 CD B:GLN234 3.5 25.4 1.0 CD C:GLN234 3.6 24.8 1.0 OD1 B:ASN243 3.6 27.4 1.0 NE2 C:GLN234 3.8 23.6 1.0 NE2 B:GLN234 3.9 24.5 1.0 NE2 A:GLN234 3.9 25.3 1.0 ND2 B:ASN243 4.0 29.8 1.0 CG B:ASN243 4.0 27.4 1.0 OD1 A:ASN243 4.2 26.8 1.0 OD1 C:ASN243 4.3 27.7 1.0 CG A:ASN243 4.5 27.3 1.0 CG C:ASN243 4.6 27.9 1.0 ND2 A:ASN243 4.6 27.8 1.0 CG A:GLN234 4.6 27.4 1.0 CG B:GLN234 4.7 26.0 1.0 O B:ASN235 4.7 32.4 1.0 ND2 C:ASN243 4.7 28.9 1.0 CB A:GLN234 4.8 27.8 1.0 CB B:GLN234 4.9 26.9 1.0 O A:ASN235 4.9 33.4 1.0 CG C:GLN234 5.0 26.4 1.0

Magnesium binding site 2 out of 4 in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg702 b:58.5 occ:1.00 MG A:MG701 2.4 56.8 1.0 O A:ASN235 3.5 33.4 1.0 ND2 B:ASN243 3.7 29.8 1.0 ND2 A:ASN243 3.9 27.8 1.0 OD1 B:ASN243 3.9 27.4 1.0 OE1 A:GLN234 4.2 24.0 1.0 CG B:ASN243 4.2 27.4 1.0 C A:ASN235 4.3 32.2 1.0 O B:ASN235 4.3 32.4 1.0 CB A:ASN235 4.3 30.7 1.0 N A:ASN235 4.4 29.8 1.0 OD1 A:ASN243 4.4 26.8 1.0 CG A:ASN243 4.5 27.3 1.0 CA A:ASN235 4.5 30.9 1.0 OE1 B:GLN234 4.7 24.2 1.0 OE1 C:GLN234 5.0 22.7 1.0

Magnesium binding site 3 out of 4 in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg802 b:48.7 occ:1.00 MG E:MG801 1.9 75.8 1.0 OE1 D:GLN234 2.6 24.2 1.0 OE1 F:GLN234 2.7 23.2 1.0 OE1 E:GLN234 2.9 25.8 1.0 CD D:GLN234 3.6 26.2 1.0 CD E:GLN234 3.8 26.7 1.0 CD F:GLN234 3.8 25.7 1.0 OD1 D:ASN243 4.0 26.0 1.0 NE2 E:GLN234 4.1 25.9 1.0 OD1 F:ASN243 4.1 26.4 1.0 OD1 E:ASN243 4.1 26.4 1.0 CG D:ASN243 4.2 27.0 1.0 ND2 D:ASN243 4.2 26.9 1.0 NE2 D:GLN234 4.3 25.0 1.0 ND2 E:ASN243 4.3 27.9 1.0 CG E:ASN243 4.4 26.7 1.0 NE2 F:GLN234 4.4 24.5 1.0 O D:ASN235 4.5 33.1 1.0 CG F:ASN243 4.6 26.9 1.0 CG D:GLN234 4.7 27.0 1.0 O F:ASN235 4.8 31.9 1.0 CB D:GLN234 4.9 27.8 1.0 ND2 F:ASN243 4.9 27.3 1.0 CG F:GLN234 5.0 26.9 1.0

Magnesium binding site 4 out of 4 in the Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Complex Between Baff and A BR3 Derived Peptide Presented in A Beta-Hairpin Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg801 b:75.8 occ:1.00 MG D:MG802 1.9 48.7 1.0 O D:ASN235 3.2 33.1 1.0 OD1 E:ASN243 3.2 26.4 1.0 ND2 E:ASN243 3.4 27.9 1.0 CG E:ASN243 3.6 26.7 1.0 OE1 D:GLN234 3.7 24.2 1.0 N D:ASN235 3.9 30.8 1.0 C D:ASN235 4.0 32.4 1.0 ND2 D:ASN243 4.0 26.9 1.0 OE1 E:GLN234 4.0 25.8 1.0 CB D:ASN235 4.1 31.3 1.0 CA D:ASN235 4.2 31.3 1.0 CD D:GLN234 4.4 26.2 1.0 CG D:ASN243 4.6 27.0 1.0 O E:ASN235 4.6 32.6 1.0 C D:GLN234 4.6 30.0 1.0 OE1 F:GLN234 4.6 23.2 1.0 OD1 D:ASN243 4.7 26.0 1.0 CB D:GLN234 4.7 27.8 1.0 CA D:GLN234 4.8 28.4 1.0 NE2 D:GLN234 4.9 25.0 1.0 CB E:ASN243 5.0 27.2 1.0

N.C.Gordon, B.Pan, S.G.Hymowitz, J.P.Yin, R.F.Kelley, A.G.Cochran, M.Yan, V.M.Dixit, W.J.Fairbrother, M.A.Starovasnik. Baff/Blys Receptor 3 Comprises A Minimal Tnf Receptor-Like Module That Encodes A Highly Focused Ligand-Binding Site Biochemistry V. 42 5977 2003.
ISSN: ISSN 0006-2960
PubMed: 12755599
DOI: 10.1021/BI034017G