Calcium in PDB 7uh8: Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)

The structure of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca), PDB code: 7uh8 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)	49.25 / 2.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	258.69, 144.04, 104.81, 90, 90, 90
R / Rfree (%)	22.9 / 24.8

The structure of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) also contains other interesting chemical elements:

Manganese	(Mn)	6 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Calcium atom in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) (pdb code 7uh8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca), PDB code: 7uh8:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:62.7 occ:1.00 OD1 A:ASP245 2.3 66.7 1.0 O A:THR250 2.3 66.0 1.0 O A:ASP247 2.3 68.3 1.0 OE2 A:GLU252 2.3 64.4 1.0 OE1 A:GLU252 2.4 63.5 1.0 OE2 A:GLU243 2.4 64.6 1.0 OE1 A:GLU243 2.4 63.6 1.0 OG1 A:THR250 2.4 68.4 1.0 CD A:GLU252 2.7 63.5 1.0 CD A:GLU243 2.7 63.8 1.0 CG A:ASP245 3.1 66.6 1.0 C A:THR250 3.2 66.3 1.0 OD2 A:ASP245 3.4 66.9 1.0 C A:ASP247 3.4 69.8 1.0 CB A:THR250 3.5 68.5 1.0 CA A:THR250 3.8 68.2 1.0 N A:ASP247 4.0 70.0 1.0 N A:THR250 4.0 69.5 1.0 CA A:ASP247 4.1 71.0 1.0 N A:THR251 4.1 65.8 1.0 CG A:GLU252 4.2 62.3 1.0 CG A:GLU243 4.2 63.2 1.0 CB A:ASP247 4.2 71.5 1.0 N A:ASP245 4.3 64.3 1.0 CB A:ASP245 4.4 66.3 1.0 O A:HOH611 4.4 65.1 1.0 CA A:THR251 4.4 64.1 1.0 N A:LEU248 4.5 71.7 1.0 N A:GLU252 4.6 61.2 1.0 N A:PHE244 4.6 60.8 1.0 CA A:GLU243 4.7 60.3 1.0 C A:THR251 4.7 63.3 1.0 CA A:LEU248 4.7 70.7 1.0 CA A:ASP245 4.7 66.0 1.0 N A:GLY246 4.8 67.2 1.0 CG2 A:THR250 4.8 70.5 1.0 C A:ASP245 4.9 67.7 1.0 CB A:GLU243 4.9 61.5 1.0 C A:LEU248 4.9 70.8 1.0 O A:HOH625 5.0 63.1 1.0 C A:GLY246 5.0 69.7 1.0

Calcium binding site 2 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:52.9 occ:1.00 O A:ARG303 2.3 57.2 1.0 OD1 A:ASP297 2.3 54.5 1.0 O A:HOH605 2.3 55.3 1.0 OD1 A:ASN299 2.3 54.8 1.0 OD2 A:ASP305 2.4 53.9 1.0 OD1 A:ASP301 2.4 57.0 1.0 OD1 A:ASP305 2.4 55.6 1.0 CG A:ASP305 2.7 53.9 1.0 CG A:ASP301 3.3 58.1 1.0 CG A:ASN299 3.4 55.3 1.0 C A:ARG303 3.4 57.8 1.0 CG A:ASP297 3.5 54.6 1.0 OD2 A:ASP301 3.5 58.2 1.0 ND2 A:ASN299 3.9 56.1 1.0 CB A:ARG303 4.1 60.1 1.0 CA A:ARG303 4.1 59.4 1.0 CB A:ASP305 4.1 52.0 1.0 CA A:ASP297 4.2 52.1 1.0 N A:ARG303 4.2 60.1 1.0 CB A:ASP297 4.2 53.5 1.0 C A:HIS304 4.3 53.5 1.0 N A:ASP305 4.3 53.0 1.0 OD2 A:ASP297 4.4 55.6 1.0 N A:ASN299 4.4 53.7 1.0 O A:HIS304 4.4 54.1 1.0 N A:VAL298 4.4 52.4 1.0 N A:HIS304 4.5 55.5 1.0 CD2 A:LEU332 4.6 54.3 1.0 C A:ASP297 4.6 52.0 1.0 N A:ASP301 4.7 58.3 1.0 CB A:ASP301 4.7 59.5 1.0 CA A:ASP305 4.7 52.3 1.0 CB A:ASN299 4.7 55.1 1.0 CA A:HIS304 4.7 54.0 1.0 N A:GLN333 4.9 57.5 1.0 CA A:ASN299 5.0 54.9 1.0

Calcium binding site 3 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca505 b:48.4 occ:1.00 O A:TYR371 2.3 51.0 1.0 O A:HOH617 2.3 50.2 1.0 OD1 A:ASP365 2.3 53.4 1.0 OD1 A:ASP367 2.4 52.6 1.0 OD1 A:ASP373 2.4 51.6 1.0 OD2 A:ASP373 2.4 51.0 1.0 OD1 A:ASP369 2.4 55.2 1.0 CG A:ASP373 2.7 50.6 1.0 C A:TYR371 3.5 51.8 1.0 CG A:ASP365 3.5 54.3 1.0 CG A:ASP369 3.5 56.5 1.0 CG A:ASP367 3.5 53.4 1.0 N A:LEU366 3.9 52.2 1.0 OD2 A:ASP369 4.0 56.6 1.0 OD2 A:ASP367 4.0 54.5 1.0 CA A:ASP365 4.1 51.3 1.0 N A:TYR371 4.2 55.3 1.0 N A:ASP367 4.2 51.5 1.0 CA A:TYR371 4.2 54.0 1.0 CB A:ASP373 4.3 48.9 1.0 OD2 A:ASP365 4.3 56.2 1.0 C A:ASP365 4.4 50.8 1.0 CB A:ASP365 4.4 53.3 1.0 CD2 A:LEU393 4.4 50.8 1.0 N A:ASP369 4.4 57.3 1.0 C A:ASN372 4.4 48.8 1.0 CB A:TYR371 4.4 54.2 1.0 N A:ASN372 4.5 52.0 1.0 N A:ARG368 4.6 54.4 1.0 N A:GLY394 4.6 51.9 1.0 N A:ASP373 4.6 50.1 1.0 CA A:ASN372 4.6 50.2 1.0 CB A:ASP369 4.7 58.4 1.0 O A:ASN372 4.7 49.2 1.0 CB A:ASP367 4.8 53.3 1.0 CA A:ASP367 4.9 53.1 1.0 CA A:LEU366 4.9 51.8 1.0 O A:GLY364 5.0 49.9 1.0 CA A:ASP373 5.0 48.9 1.0 CB A:LEU393 5.0 52.1 1.0

Calcium binding site 4 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca506 b:52.0 occ:1.00 OD1 A:ASP426 2.3 54.9 1.0 OD1 A:ASP434 2.3 52.6 1.0 O A:TYR432 2.3 52.6 1.0 OD1 A:ASN430 2.3 53.1 1.0 OD2 A:ASP434 2.4 53.6 1.0 O A:HOH602 2.4 53.3 1.0 OD1 A:ASP428 2.4 54.8 1.0 CG A:ASP434 2.7 52.5 1.0 CG A:ASN430 3.4 54.0 1.0 CG A:ASP426 3.4 55.9 1.0 CG A:ASP428 3.5 55.3 1.0 C A:TYR432 3.5 52.6 1.0 OD2 A:ASP428 3.9 55.1 1.0 ND2 A:ASN430 4.1 53.6 1.0 CA A:ASP426 4.1 53.7 1.0 N A:ILE427 4.1 53.5 1.0 CB A:ASP434 4.2 51.0 1.0 N A:TYR432 4.2 55.7 1.0 N A:ASP428 4.3 55.6 1.0 CA A:TYR432 4.3 54.0 1.0 OD2 A:ASP426 4.3 57.5 1.0 CB A:ASP426 4.3 55.2 1.0 N A:ASN430 4.3 56.7 1.0 O A:ALA450 4.3 55.0 1.0 CB A:ASN430 4.5 56.0 1.0 C A:ASP426 4.5 54.4 1.0 N A:PRO433 4.5 53.2 1.0 CB A:TYR432 4.5 53.6 1.0 C A:PRO433 4.5 50.6 1.0 N A:ASP434 4.6 51.1 1.0 CA A:PRO433 4.6 52.0 1.0 N A:ASP429 4.6 58.6 1.0 N A:ALA450 4.7 51.9 1.0 CB A:ASP428 4.7 56.5 1.0 CA A:ASN430 4.8 57.2 1.0 CA A:ASP434 4.9 50.1 1.0 CA A:ASP428 4.9 57.2 1.0 O A:PRO433 4.9 50.2 1.0

Calcium binding site 5 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca506 b:102.0 occ:1.00 OD1 C:ASP245 2.3 100.8 1.0 OE2 C:GLU243 2.4 102.4 1.0 OE1 C:GLU252 2.4 97.6 1.0 OG1 C:THR250 2.4 104.4 1.0 OE2 C:GLU252 2.4 99.8 1.0 OE1 C:GLU243 2.4 99.4 1.0 O C:ASP247 2.4 101.2 1.0 O C:THR250 2.4 99.3 1.0 CD C:GLU243 2.7 100.3 1.0 CD C:GLU252 2.7 98.1 1.0 C C:THR250 2.9 99.7 1.0 CG C:ASP245 3.2 102.3 1.0 OD2 C:ASP245 3.5 103.8 1.0 CB C:THR250 3.5 104.4 1.0 N C:THR251 3.5 99.6 1.0 CA C:THR250 3.6 102.9 1.0 C C:ASP247 3.6 103.9 1.0 CA C:THR251 3.8 96.7 1.0 N C:THR250 4.0 104.9 1.0 CG C:GLU243 4.2 99.1 1.0 CG C:GLU252 4.2 96.6 1.0 N C:GLU252 4.3 92.8 1.0 C C:THR251 4.3 95.9 1.0 CA C:ASP247 4.4 106.9 1.0 N C:ASP247 4.5 106.1 1.0 CB C:ASP245 4.5 102.7 1.0 N C:ASP245 4.5 99.0 1.0 CB C:ASP247 4.5 108.0 1.0 CA C:GLU243 4.6 94.5 1.0 N C:LEU248 4.7 107.3 1.0 N C:PHE244 4.7 96.3 1.0 CG2 C:THR250 4.7 107.9 1.0 CA C:LEU248 4.8 104.8 1.0 CB C:GLU243 4.8 95.8 1.0 C C:LEU248 4.9 104.4 1.0 O C:LEU248 4.9 101.9 1.0 CB C:GLU252 5.0 93.4 1.0 CA C:ASP245 5.0 102.3 1.0

Calcium binding site 6 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca507 b:87.7 occ:1.00 OD1 C:ASN299 2.3 87.4 1.0 O C:ARG303 2.4 88.7 1.0 OD1 C:ASP301 2.4 91.8 1.0 OD1 C:ASP297 2.4 88.9 1.0 OD2 C:ASP305 2.4 86.2 1.0 OD1 C:ASP305 2.4 89.2 1.0 CG C:ASP305 2.7 86.5 1.0 CG C:ASP301 3.1 94.4 1.0 OD2 C:ASP301 3.2 95.0 1.0 CG C:ASN299 3.4 88.6 1.0 CG C:ASP297 3.5 88.6 1.0 C C:ARG303 3.5 90.0 1.0 ND2 C:ASN299 3.7 91.0 1.0 N C:ARG303 4.1 94.9 1.0 CB C:ARG303 4.1 96.3 1.0 CA C:ARG303 4.1 94.0 1.0 CB C:ASP305 4.2 83.5 1.0 CB C:ASP297 4.2 85.7 1.0 CA C:ASP297 4.2 82.8 1.0 OD2 C:ASP297 4.3 90.8 1.0 N C:ASP305 4.4 84.5 1.0 N C:ASN299 4.5 82.9 1.0 C C:HIS304 4.5 87.6 1.0 CB C:ASP301 4.5 97.3 1.0 N C:VAL298 4.6 83.0 1.0 N C:HIS304 4.6 91.7 1.0 N C:ASP301 4.6 92.7 1.0 CB C:ASN299 4.7 87.8 1.0 CA C:ASP305 4.7 83.8 1.0 C C:ASP297 4.7 81.8 1.0 CD2 C:LEU332 4.8 83.1 1.0 O C:HIS304 4.9 89.4 1.0 N C:GLN333 4.9 91.8 1.0 CA C:HIS304 4.9 88.2 1.0 CA C:ASN299 5.0 86.0 1.0 CA C:ASP301 5.0 96.4 1.0

Calcium binding site 7 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca508 b:73.8 occ:1.00 O C:TYR371 2.3 76.0 1.0 OD1 C:ASP365 2.4 79.7 1.0 O C:HOH614 2.4 74.8 1.0 OD1 C:ASP367 2.4 77.6 1.0 OD1 C:ASP369 2.4 79.9 1.0 OD2 C:ASP373 2.4 75.2 1.0 OD1 C:ASP373 2.5 76.7 1.0 CG C:ASP373 2.8 74.8 1.0 C C:TYR371 3.5 77.5 1.0 CG C:ASP369 3.5 81.9 1.0 CG C:ASP365 3.5 81.1 1.0 CG C:ASP367 3.6 78.5 1.0 N C:LEU366 3.8 76.0 1.0 OD2 C:ASP369 3.9 82.2 1.0 CA C:ASP365 4.1 76.3 1.0 OD2 C:ASP367 4.1 80.2 1.0 N C:ASP367 4.1 74.9 1.0 N C:TYR371 4.1 82.6 1.0 CA C:TYR371 4.2 80.9 1.0 C C:ASP365 4.3 74.9 1.0 CB C:ASP373 4.3 72.4 1.0 OD2 C:ASP365 4.3 84.0 1.0 CB C:TYR371 4.4 81.2 1.0 CB C:ASP365 4.4 79.5 1.0 N C:ASN372 4.5 79.1 1.0 N C:ASP369 4.5 82.6 1.0 C C:ASN372 4.5 74.2 1.0 N C:GLY394 4.6 76.4 1.0 N C:ARG368 4.6 79.4 1.0 CA C:ASN372 4.7 76.2 1.0 N C:ASP373 4.7 74.7 1.0 CA C:LEU366 4.7 74.5 1.0 CB C:ASP369 4.7 84.3 1.0 CB C:ASP367 4.8 77.7 1.0 CA C:ASP367 4.8 77.1 1.0 O C:ASN372 4.8 75.1 1.0 CD2 C:LEU393 4.9 71.4 1.0 C C:LEU366 4.9 76.4 1.0 CB C:LEU366 4.9 72.5 1.0 O C:GLY364 4.9 72.8 1.0 N C:GLY370 5.0 83.1 1.0

Calcium binding site 8 out of 8 in the Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Integrin ALAPHIIBBETA3 Complex with Roxifiban (Mn/Ca) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca509 b:67.7 occ:1.00 O C:TYR432 2.3 71.3 1.0 OD1 C:ASP434 2.3 67.4 1.0 OD1 C:ASP426 2.3 71.2 1.0 O C:HOH602 2.4 68.8 1.0 OD1 C:ASN430 2.4 70.8 1.0 OD1 C:ASP428 2.4 71.0 1.0 OD2 C:ASP434 2.4 68.1 1.0 CG C:ASP434 2.7 66.9 1.0 CG C:ASP426 3.3 72.7 1.0 CG C:ASN430 3.4 71.7 1.0 C C:TYR432 3.4 72.1 1.0 CG C:ASP428 3.5 71.2 1.0 N C:TYR432 4.0 76.1 1.0 OD2 C:ASP428 4.0 71.2 1.0 CA C:ASP426 4.0 69.7 1.0 OD2 C:ASP426 4.1 75.0 1.0 CA C:TYR432 4.1 74.4 1.0 CB C:ASP426 4.1 72.2 1.0 CB C:ASP434 4.2 65.0 1.0 ND2 C:ASN430 4.2 71.4 1.0 N C:ASN430 4.3 74.6 1.0 CB C:TYR432 4.3 73.7 1.0 N C:ILE427 4.3 70.3 1.0 CB C:ASN430 4.3 73.6 1.0 N C:ASP428 4.4 71.2 1.0 N C:ASP434 4.4 66.7 1.0 O C:ALA450 4.4 71.0 1.0 N C:PRO433 4.5 72.1 1.0 N C:ALA450 4.5 66.6 1.0 C C:ASP426 4.5 69.8 1.0 C C:PRO433 4.6 68.1 1.0 N C:ASP429 4.7 72.7 1.0 CA C:PRO433 4.7 70.3 1.0 CA C:ASN430 4.7 75.5 1.0 CB C:ASP428 4.7 71.5 1.0 CA C:ASP434 4.8 64.9 1.0 CB C:ALA450 4.8 68.5 1.0 CA C:ASP428 4.9 72.7 1.0 N C:GLY431 4.9 76.2 1.0 C C:ASN430 5.0 76.5 1.0 C C:ASP428 5.0 75.1 1.0

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