Chlorine in PDB 2xr6: Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic.

The structure of Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic., PDB code: 2xr6 was solved by M.Thepaut, I.Suitkeviciute, S.Sattin, J.Reina, A.Bernardi, F.Fieschi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.44 / 1.35
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.330, 71.330, 52.666, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 16.8

The structure of Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic. also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic. (pdb code 2xr6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic., PDB code: 2xr6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic.


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 the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1392 b:15.2 occ:1.00 O A:GLU353 2.9 11.6 0.5 O A:HOH2154 3.1 28.4 1.0 N A:CYS369 3.1 6.7 1.0 N A:ASP355 3.3 6.6 1.0 O A:HOH2169 3.3 32.5 1.0 O A:HOH2170 3.4 13.3 1.0 SG A:CYS369 3.6 6.5 0.8 CA A:LYS368 3.6 7.7 1.0 CB A:CYS369 3.7 10.7 0.2 CB A:ASP355 3.8 8.5 1.0 O A:GLU353 3.9 8.6 0.5 C A:LYS368 3.9 7.0 1.0 C A:GLU353 3.9 12.8 0.5 CB A:CYS369 3.9 7.0 0.8 CA A:GLU354 3.9 8.5 1.0 C A:GLU354 4.0 6.5 1.0 CA A:CYS369 4.0 9.9 0.2 CA A:ASP355 4.1 6.4 1.0 CA A:CYS369 4.1 6.4 0.8 CG A:ASP355 4.1 9.1 1.0 O A:ASP367 4.1 6.9 1.0 C A:GLU353 4.3 11.2 0.5 N A:GLU354 4.3 9.3 1.0 OD2 A:ASP355 4.4 11.7 1.0 CB A:LYS368 4.4 10.6 1.0 N A:LYS368 4.7 7.5 1.0 CG A:LYS368 4.7 15.9 1.0 OD1 A:ASP355 4.7 8.6 1.0 C A:ASP367 4.8 6.3 1.0 C A:ASP355 4.8 6.4 1.0 N A:CYS356 4.9 6.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic.


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 the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1393 b:15.4 occ:1.00 N A:CYS256 3.4 18.6 1.0 CB A:PHE262 3.7 8.7 1.0 CA A:PRO255 3.9 26.3 1.0 CB A:CYS256 4.0 14.5 1.0 C A:PRO255 4.2 24.5 1.0 SG A:CYS256 4.2 13.7 1.0 CG A:PHE262 4.2 7.9 1.0 CA A:CYS256 4.3 17.4 1.0 CD1 A:PHE262 4.3 10.1 1.0 CB A:PRO255 4.5 25.7 1.0 CA A:PHE262 5.0 7.4 1.0 O A:CYS256 5.0 20.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic.


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 the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Trimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1394 b:32.0 occ:1.00 O A:HOH2101 2.7 27.7 0.5 O A:HOH2041 3.0 37.2 1.0 O A:HOH2045 3.0 10.4 1.0 CE A:LYS285 3.4 22.9 1.0 NE2 A:GLN290 3.4 15.5 1.0 CG A:GLN290 3.7 11.2 1.0 CD A:GLN290 4.1 11.2 1.0 CG2 A:ILE281 4.2 10.4 1.0 CG A:LYS285 4.3 15.3 1.0 CG2 A:VAL330 4.3 8.1 1.0 NZ A:LYS285 4.3 27.8 1.0 CB A:GLN290 4.4 8.3 1.0 CD A:LYS285 4.4 20.0 1.0 CB A:VAL330 4.6 9.1 1.0 CA A:GLN290 4.6 7.0 1.0 O A:VAL330 4.6 9.9 1.0 N A:LEU291 5.0 6.7 1.0 O A:HOH2042 5.0 11.9 0.5

I.Sutkeviciute, M.Thepaut, S.Sattin, A.Berzi, J.Mcgeagh, S.Grudinin, J.Weiser, A.Le Roy, J.J.Reina, J.Rojo, M.Clerici, A.Bernardi, C.Ebel, F.Fieschi. Unique Dc-Sign Clustering Activity of A Small Glycomimetic: A Lesson For Ligand Design. Acs Chem.Biol. V. 9 1377 2014.
ISSN: ISSN 1554-8929
PubMed: 24749535
DOI: 10.1021/CB500054H