Magnesium in PDB 3t3p: A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas

The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p was solved by J.Zhu, J.Zhu, T.A.Springer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	259.533, 145.257, 104.798, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22

The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Calcium	(Ca)	12 atoms

The binding sites of Magnesium atom in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas (pdb code 3t3p). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2001 b:0.0 occ:0.50 O B:HOH477 2.0 6.1 1.0 O B:HOH1120 2.1 11.8 1.0 O B:HOH1121 2.1 3.8 1.0 O B:HOH920 2.1 27.0 1.0 OE2 B:GLU220 2.2 12.2 1.0 OG B:SER121 2.4 7.6 1.0 CB B:SER121 3.0 8.5 1.0 CD B:GLU220 3.2 14.1 1.0 O B:HOH1123 3.4 34.0 1.0 CG B:GLU220 3.6 7.7 1.0 O B:HOH578 3.9 23.5 1.0 O B:ALA218 4.2 9.0 1.0 OE1 B:GLU220 4.3 5.7 1.0 OG B:SER123 4.3 6.7 1.0 OD2 B:ASP119 4.4 9.1 1.0 CB B:ALA252 4.4 5.4 1.0 OD1 B:ASP251 4.4 7.9 1.0 O B:HOH935 4.5 38.1 1.0 CA B:SER121 4.5 12.1 1.0 OD1 B:ASP119 4.5 1.4 1.0 CL B:CL473 4.5 13.0 1.0 O B:HOH590 4.6 24.3 1.0 ND2 B:ASN215 4.6 7.4 1.0 CG B:ASP119 4.9 10.0 1.0 C B:SER121 5.0 16.3 1.0

Magnesium binding site 2 out of 2 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg2001 b:7.4 occ:0.50 O D:HOH1118 2.0 13.8 1.0 O D:HOH476 2.1 9.5 1.0 O D:HOH1126 2.1 17.6 1.0 O D:HOH1115 2.1 27.4 1.0 OE2 D:GLU220 2.2 19.3 1.0 OG D:SER121 2.3 21.8 1.0 CB D:SER121 3.1 22.1 1.0 CD D:GLU220 3.2 21.6 1.0 CG D:GLU220 3.7 16.8 1.0 O D:HOH513 3.9 31.3 1.0 OE1 D:GLU220 4.3 19.6 1.0 O D:ALA218 4.3 13.9 1.0 OD2 D:ASP119 4.3 14.1 1.0 OG D:SER123 4.3 20.0 1.0 O D:HOH528 4.3 30.9 1.0 OD1 D:ASP251 4.4 15.2 1.0 OD1 D:ASP119 4.4 12.8 1.0 CB D:ALA252 4.5 14.0 1.0 CA D:SER121 4.5 18.3 1.0 CL D:CL473 4.5 22.7 1.0 ND2 D:ASN215 4.6 20.2 1.0 O D:HOH1114 4.6 37.4 1.0 CG D:ASP119 4.8 17.2 1.0

J.Zhu, W.S.Choi, J.G.Mccoy, A.Negri, J.Zhu, S.Naini, J.Li, M.Shen, W.Huang, D.Bougie, M.Rasmussen, R.Aster, C.J.Thomas, M.Filizola, T.A.Springer, B.S.Coller. Structure-Guided Design of A High-Affinity Platelet Integrin ALPHAIIBBETA3 Receptor Antagonist That Disrupts MG2+ Binding to the Midas Sci Transl Med V. 4 5RA32 2012.
ISSN: ISSN 1946-6234
PubMed: 22422993
DOI: 10.1126/SCITRANSLMED.3003576