Manganese in PDB 7uje: Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+

The structure of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+, PDB code: 7uje was solved by F.-Y.Lin, 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)	48.74 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	259.56, 143.71, 105.17, 90, 90, 90
R / Rfree (%)	20.9 / 23.9

The structure of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ also contains other interesting chemical elements:

Chlorine	(Cl)	3 atoms
Calcium	(Ca)	8 atoms

The binding sites of Manganese atom in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ (pdb code 7uje). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 6 binding sites of Manganese where determined in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+, PDB code: 7uje:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6;

Manganese binding site 1 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn2001 b:53.8 occ:1.00 O32 B:I1F2005 2.1 45.1 1.0 O B:HOH2112 2.1 35.8 1.0 OE2 B:GLU220 2.1 69.7 1.0 O B:HOH2106 2.2 59.5 1.0 OG B:SER121 2.2 88.8 1.0 O B:HOH2150 2.2 52.9 1.0 CB B:SER121 2.8 48.2 1.0 CD B:GLU220 3.2 62.7 1.0 C31 B:I1F2005 3.3 51.0 1.0 CG B:GLU220 3.7 45.1 1.0 OG B:SER123 3.9 52.7 1.0 N28 B:I1F2005 4.2 72.2 1.0 OD2 B:ASP119 4.2 55.6 1.0 O33 B:I1F2005 4.2 59.5 1.0 C30 B:I1F2005 4.2 54.0 1.0 N29 B:I1F2005 4.2 61.9 1.0 ND2 B:ASN215 4.2 47.1 1.0 CA B:SER121 4.3 50.8 1.0 OE1 B:GLU220 4.3 60.7 1.0 OD1 B:ASP119 4.4 46.8 1.0 OD1 B:ASP251 4.4 54.2 1.0 O B:ALA218 4.5 48.9 1.0 CB B:ALA252 4.7 48.0 1.0 CG B:ASP119 4.7 53.8 1.0 C B:SER121 4.7 50.4 1.0 N B:TYR122 4.8 56.5 1.0 C27 B:I1F2005 4.9 67.9 1.0 C34 B:I1F2005 4.9 49.7 1.0 N B:SER121 5.0 48.2 1.0 CB B:SER123 5.0 53.7 1.0

Manganese binding site 2 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn2002 b:100.1 occ:1.00 OD1 B:ASP126 2.2 111.1 1.0 OD1 B:ASP127 2.2 87.7 1.0 O B:SER123 2.2 112.1 1.0 O B:HOH2159 2.3 65.5 1.0 O B:HOH2214 2.3 70.2 1.0 O B:MET335 2.8 64.9 1.0 CG B:ASP126 3.1 101.9 1.0 C B:SER123 3.4 72.8 1.0 CG B:ASP127 3.4 56.1 1.0 OD2 B:ASP126 3.4 110.5 1.0 CA B:MET124 3.8 64.1 1.0 O B:HOH2190 3.9 64.0 1.0 O B:HOH2144 4.0 45.6 1.0 N B:MET124 4.0 65.2 1.0 C B:MET335 4.0 72.4 1.0 OD2 B:ASP127 4.1 68.4 1.0 N B:ASP127 4.2 71.1 1.0 C B:MET124 4.3 54.4 1.0 CB B:ASP127 4.5 53.9 1.0 OD2 B:ASP251 4.5 60.4 1.0 CB B:ASP126 4.5 83.1 1.0 N B:ASP126 4.5 64.1 1.0 CA B:SER123 4.6 62.8 1.0 N B:LYS125 4.6 61.1 1.0 SD B:MET124 4.7 56.2 1.0 CA B:ASP336 4.7 67.9 1.0 C B:ASP126 4.8 60.3 1.0 N B:ASP336 4.8 75.4 1.0 CA B:ASP126 4.8 68.1 1.0 CA B:ASP127 4.9 64.1 1.0 CB B:SER123 4.9 53.7 1.0 CB B:MET124 5.0 51.8 1.0 O B:MET124 5.0 53.6 1.0 CA B:MET335 5.0 64.8 1.0

Manganese binding site 3 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn2003 b:55.4 occ:1.00 O B:PRO219 2.0 65.5 1.0 OD1 B:ASP217 2.2 53.2 1.0 OE1 B:GLU220 2.2 60.7 1.0 OD1 B:ASN215 2.2 56.9 1.0 OD2 B:ASP158 2.2 85.2 1.0 O B:ASP217 2.2 59.0 1.0 CG B:ASP217 3.0 50.9 1.0 C B:PRO219 3.1 49.3 1.0 CD B:GLU220 3.1 62.7 1.0 C B:ASP217 3.3 47.0 1.0 CG B:ASN215 3.3 48.0 1.0 CG B:ASP158 3.3 62.4 1.0 OD2 B:ASP217 3.5 59.4 1.0 CA B:GLU220 3.7 57.5 1.0 N B:GLU220 3.8 47.9 1.0 ND2 B:ASN215 3.8 47.1 1.0 OE2 B:GLU220 3.8 69.7 1.0 CB B:ASP158 3.9 47.0 1.0 CA B:ASP217 4.0 49.3 1.0 N B:ASP217 4.0 47.5 1.0 CB B:ASP217 4.0 49.9 1.0 C B:ALA218 4.1 46.5 1.0 CG B:GLU220 4.1 45.1 1.0 N B:PRO219 4.1 45.6 1.0 O B:ALA218 4.2 48.9 1.0 CA B:PRO219 4.2 44.6 1.0 N B:ALA218 4.3 60.0 1.0 NE2 B:HIS255 4.3 42.9 1.0 CB B:GLU220 4.4 47.8 1.0 OD1 B:ASP158 4.4 48.3 1.0 CD2 B:HIS255 4.5 44.2 1.0 CB B:ASN215 4.5 50.6 1.0 CA B:ALA218 4.6 57.9 1.0 CD B:PRO219 4.8 45.7 1.0 C B:GLU220 4.9 52.2 1.0

Manganese binding site 4 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn2001 b:60.0 occ:1.00 OE2 D:GLU220 2.1 96.6 1.0 O D:HOH2120 2.2 45.0 1.0 O D:HOH2113 2.2 68.3 1.0 OG D:SER121 2.2 96.1 1.0 O32 D:I1F2006 2.2 58.3 1.0 O D:HOH2171 2.2 55.4 1.0 CB D:SER121 2.6 62.2 1.0 CD D:GLU220 3.3 82.2 1.0 C31 D:I1F2006 3.3 60.8 1.0 CG D:GLU220 3.8 74.7 1.0 OG D:SER123 4.0 75.9 1.0 O33 D:I1F2006 4.1 66.2 1.0 CA D:SER121 4.1 65.4 1.0 OD2 D:ASP119 4.1 62.5 1.0 ND2 D:ASN215 4.1 79.6 1.0 N28 D:I1F2006 4.2 64.5 1.0 OE1 D:GLU220 4.3 91.2 1.0 N29 D:I1F2006 4.4 55.6 1.0 C30 D:I1F2006 4.4 50.7 1.0 O D:ALA218 4.5 58.3 1.0 OD1 D:ASP251 4.5 72.6 1.0 OD1 D:ASP119 4.6 70.2 1.0 N D:TYR122 4.6 75.1 1.0 C D:SER121 4.6 67.2 1.0 O D:HOH2194 4.6 83.1 1.0 CB D:ALA252 4.7 69.8 1.0 CG D:ASP119 4.8 63.7 1.0 N D:SER121 4.9 63.4 1.0 C27 D:I1F2006 4.9 58.4 1.0 N D:SER123 5.0 70.2 1.0

Manganese binding site 5 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn2002 b:90.1 occ:1.00 OD1 D:ASP126 2.2 105.3 1.0 OD1 D:ASP127 2.2 102.6 1.0 O D:SER123 2.2 117.4 1.0 O D:HOH2124 2.3 87.0 1.0 O D:HOH2170 2.3 64.8 1.0 O D:MET335 2.6 89.1 1.0 CG D:ASP126 3.0 84.5 1.0 OD2 D:ASP126 3.1 81.7 1.0 CG D:ASP127 3.3 91.0 1.0 C D:SER123 3.4 72.3 1.0 C D:MET335 3.8 79.8 1.0 CA D:MET124 3.8 79.5 1.0 OD2 D:ASP127 3.8 91.7 1.0 OD2 D:ASP251 4.0 70.3 1.0 N D:MET124 4.0 81.6 1.0 N D:ASP127 4.3 73.0 1.0 O D:HOH2160 4.3 69.2 1.0 CB D:ASP126 4.4 81.6 1.0 C D:MET124 4.5 80.5 1.0 CB D:ASP127 4.5 79.7 1.0 CA D:SER123 4.5 71.8 1.0 SD D:MET124 4.6 76.4 1.0 N D:ASP126 4.6 97.7 1.0 CA D:MET335 4.6 75.8 1.0 N D:ASP336 4.7 76.2 1.0 CA D:ASP336 4.7 78.2 1.0 CB D:SER123 4.8 71.4 1.0 N D:LYS125 4.8 83.9 1.0 CA D:ASP126 4.9 76.6 1.0 C D:ASP126 4.9 75.0 1.0 CB D:MET124 4.9 78.0 1.0 CA D:ASP127 5.0 71.5 1.0 CB D:MET335 5.0 85.7 1.0

Manganese binding site 6 out of 6 in the Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Integrin ALAPHIIBBETA3 Complex with UR2922 in MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn2003 b:66.0 occ:1.00 OD1 D:ASP217 2.2 70.1 1.0 OE1 D:GLU220 2.2 91.2 1.0 O D:PRO219 2.2 78.8 1.0 OD2 D:ASP158 2.2 94.4 1.0 OD1 D:ASN215 2.2 104.8 1.0 O D:ASP217 2.2 101.9 1.0 CG D:ASN215 3.1 86.5 1.0 CG D:ASP217 3.2 60.5 1.0 CD D:GLU220 3.3 82.2 1.0 C D:PRO219 3.3 55.1 1.0 CG D:ASP158 3.3 65.5 1.0 C D:ASP217 3.3 65.7 1.0 ND2 D:ASN215 3.6 79.6 1.0 CB D:ASP158 3.8 62.4 1.0 OD2 D:ASP217 3.9 73.8 1.0 CA D:GLU220 3.9 69.0 1.0 OE2 D:GLU220 4.0 96.6 1.0 N D:GLU220 4.0 56.0 1.0 CA D:ASP217 4.0 66.8 1.0 N D:ASP217 4.0 65.7 1.0 C D:ALA218 4.1 73.2 1.0 O D:ALA218 4.1 58.3 1.0 CB D:ASP217 4.2 58.5 1.0 N D:PRO219 4.2 83.1 1.0 CG D:GLU220 4.2 74.7 1.0 NE2 D:HIS255 4.3 67.0 1.0 CB D:ASN215 4.3 72.8 1.0 N D:ALA218 4.4 61.6 1.0 CA D:PRO219 4.4 55.6 1.0 OD1 D:ASP158 4.4 63.2 1.0 CB D:GLU220 4.5 67.8 1.0 CD2 D:HIS255 4.6 68.8 1.0 CA D:ALA218 4.6 68.7 1.0 CD D:PRO219 4.9 57.0 1.0

J.Zhu, F.-Y.Lin, J.Zhu, T.A.Springer. Integrin Alpha Iib Beta 3 Headpiece with Fab Complex with UR2922 in MN2+. To Be Published.