Chlorine in PDB 5hdb: Integrin ALPHAIIBBETA3 in Complex with Ro-435054

The structure of Integrin ALPHAIIBBETA3 in Complex with Ro-435054, PDB code: 5hdb was solved by F.Y.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 2.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	259.346, 144.439, 104.901, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.8

The structure of Integrin ALPHAIIBBETA3 in Complex with Ro-435054 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Calcium	(Ca)	11 atoms

The binding sites of Chlorine atom in the Integrin ALPHAIIBBETA3 in Complex with Ro-435054 (pdb code 5hdb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Integrin ALPHAIIBBETA3 in Complex with Ro-435054, PDB code: 5hdb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Integrin ALPHAIIBBETA3 in Complex with Ro-435054


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Integrin ALPHAIIBBETA3 in Complex with Ro-435054 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:81.8 occ:1.00 HE22 C:GLN444 3.4 72.2 1.0 OE1 C:GLN444 3.8 58.2 1.0 HE1 C:PHE411 3.8 58.7 1.0 HD1 C:PHE411 3.9 58.6 1.0 NE2 C:GLN444 4.1 60.2 1.0 CD C:GLN444 4.3 57.1 1.0 CE1 C:PHE411 4.4 48.9 1.0 CD1 C:PHE411 4.5 48.9 1.0 CD1 C:PHE10 4.6 50.1 1.0 CE1 C:PHE10 4.7 51.0 1.0 CG C:PHE10 4.7 51.5 1.0 HE21 C:GLN444 4.8 72.2 1.0 HD1 C:PHE10 4.8 60.2 1.0 HB3 C:PHE10 4.9 62.3 1.0 CZ C:PHE10 4.9 52.5 1.0 CD2 C:PHE10 4.9 52.9 1.0 O C:PRO410 5.0 50.4 1.0 HE1 C:PHE10 5.0 61.1 1.0

Chlorine binding site 2 out of 2 in the Integrin ALPHAIIBBETA3 in Complex with Ro-435054


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Integrin ALPHAIIBBETA3 in Complex with Ro-435054 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:0.3 occ:1.00 HE1 C:TRP58 3.0 86.7 1.0 HZ2 C:TRP58 3.4 79.7 1.0 HB2 C:ASP428 3.4 83.0 1.0 HB2 C:ALA60 3.4 86.4 1.0 HH11 C:ARG449 3.6 94.0 1.0 NE1 C:TRP58 3.8 72.2 1.0 HB3 C:ASP428 4.0 83.0 1.0 CZ2 C:TRP58 4.1 66.4 1.0 CB C:ASP428 4.1 69.2 1.0 HH12 C:ARG449 4.3 94.0 1.0 NH1 C:ARG449 4.3 78.3 1.0 CE2 C:TRP58 4.3 68.1 1.0 CB C:ALA60 4.3 72.0 1.0 HA C:ASP428 4.5 88.1 1.0 HB1 C:ALA60 4.6 86.4 1.0 HD3 C:ARG449 4.7 76.6 1.0 HB3 C:ALA60 4.8 86.4 1.0 CA C:ASP428 4.9 73.4 1.0 CD1 C:TRP58 4.9 72.9 1.0 H C:ALA60 5.0 83.3 1.0

F.Y.Lin, J.Zhu, E.T.Eng, N.E.Hudson, T.A.Springer. Beta-Subunit Binding Is Sufficient For Ligands to Open the Integrin Alpha Iib Beta 3 Headpiece. J.Biol.Chem. V. 291 4537 2016.
ISSN: ESSN 1083-351X
PubMed: 26631735
DOI: 10.1074/JBC.M115.705624