Chlorine in PDB 3q3g: Crystal Structure of A-Domain in Complex with Antibody

The structure of Crystal Structure of A-Domain in Complex with Antibody, PDB code: 3q3g was solved by B.Mahalingam, J.P.Xiong, M.A.Arnaout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.76 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.939, 157.218, 232.128, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 24.4

The structure of Crystal Structure of A-Domain in Complex with Antibody also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of A-Domain in Complex with Antibody (pdb code 3q3g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of A-Domain in Complex with Antibody, PDB code: 3q3g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of A-Domain in Complex with Antibody


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A-Domain in Complex with Antibody within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl907 b:74.8 occ:1.00 OD1 G:ASP260 3.3 57.5 1.0 O G:VAL264 3.7 51.1 1.0 OG G:SER289 3.7 50.7 1.0 NH1 G:ARG266 4.0 42.1 1.0 CB G:SER289 4.3 44.1 1.0 CG G:ASP260 4.3 58.2 1.0 C G:VAL264 4.4 51.8 1.0 CA G:ASP260 4.4 50.0 1.0 CB G:ASP260 4.7 50.9 1.0 CA G:ILE265 4.8 45.6 1.0 O G:ASP260 4.8 58.1 1.0 N G:ILE265 4.8 47.0 1.0 CZ G:ARG266 4.9 48.6 1.0 N G:VAL264 4.9 50.4 1.0 NH2 G:ARG266 5.0 36.7 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of A-Domain in Complex with Antibody


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A-Domain in Complex with Antibody within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl902 b:61.0 occ:1.00 OD1 E:ASP260 3.2 55.8 1.0 OG E:SER289 3.3 59.0 1.0 O E:VAL264 3.6 55.4 1.0 CB E:SER289 3.9 54.9 1.0 NH1 E:ARG266 4.0 51.1 1.0 CG E:ASP260 4.3 58.3 1.0 C E:VAL264 4.4 56.9 1.0 CA E:ASP260 4.6 53.0 1.0 CA E:ILE265 4.7 51.8 1.0 CA E:SER289 4.8 52.7 1.0 CZ E:ARG266 4.8 65.5 1.0 CB E:ASP260 4.9 54.2 1.0 N E:ILE265 4.9 52.5 1.0 NH2 E:ARG266 5.0 42.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of A-Domain in Complex with Antibody


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A-Domain in Complex with Antibody within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl906 b:71.4 occ:1.00 O E:PHE180 3.5 33.8 1.0 OE1 E:GLU221 3.6 49.0 1.0 NZ E:LYS217 3.8 59.8 1.0 NZ B:LYS59 4.2 49.5 1.0 C E:PHE180 4.3 34.6 1.0 CD E:GLU221 4.5 68.0 1.0 OE2 E:GLU221 4.5 64.6 1.0 CB E:PHE180 4.6 31.2 1.0 CE E:LYS217 4.7 45.6 1.0 CD E:LYS217 4.8 46.5 1.0 O E:HOH1002 4.9 27.1 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of A-Domain in Complex with Antibody


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A-Domain in Complex with Antibody within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl903 b:70.4 occ:1.00 OG J:SER182 3.2 41.6 1.0 OG K:SER189 3.4 46.9 1.0 OG1 J:THR184 3.4 37.2 1.0 CB J:SER182 3.8 37.6 1.0 CB J:SER168 4.3 46.4 1.0 O J:SER182 4.3 41.7 1.0 CB K:SER189 4.4 34.6 1.0 CB J:THR184 4.5 34.0 1.0 C J:SER182 4.5 40.6 1.0 N K:SER189 4.6 33.4 1.0 O J:LEU166 4.6 42.9 1.0 CA J:SER182 4.8 35.1 1.0 C K:LEU188 4.8 36.3 1.0 N J:SER168 4.9 42.2 1.0 CG2 K:VAL180 4.9 47.3 1.0 CA K:LEU188 5.0 34.4 1.0 N J:THR184 5.0 33.5 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of A-Domain in Complex with Antibody


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A-Domain in Complex with Antibody within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl904 b:63.3 occ:1.00 O K:GLN116 3.7 39.1 1.0 O K:HOH1232 3.9 45.0 1.0 O K:GLY117 4.0 35.9 1.0 O K:HOH1243 4.0 40.3 1.0 OG1 K:THR119 4.1 52.3 1.0 C K:GLY117 4.2 37.9 1.0 CA K:GLY117 4.6 35.9 1.0 C K:GLN116 4.6 39.4 1.0 O K:HOH1249 4.6 37.2 1.0 N K:THR118 4.8 34.3 1.0 N K:GLY117 5.0 36.3 1.0 CG1 K:VAL95 5.0 25.5 1.0

B.Mahalingam, K.Ajroud, J.L.Alonso, S.Anand, B.D.Adair, A.L.Horenstein, F.Malavasi, J.P.Xiong, M.A.Arnaout. Stable Coordination of the Inhibitory CA2+ Ion at the Metal Ion-Dependent Adhesion Site in Integrin CD11B/CD18 By An Antibody-Derived Ligand Aspartate: Implications For Integrin Regulation and Structure-Based Drug Design. J.Immunol. V. 187 6393 2011.
ISSN: ISSN 0022-1767
PubMed: 22095715
DOI: 10.4049/JIMMUNOL.1102394