Chlorine in PDB 2xr5: Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Dimannoside Mimic.

The structure of Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Dimannoside Mimic., PDB code: 2xr5 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)	42.41 / 1.42
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.450, 71.450, 52.670, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.1

The structure of Crystal Structure of the Complex of the Carbohydrate Recognition Domain of Human Dc-Sign with Pseudo Dimannoside 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 Dimannoside Mimic. (pdb code 2xr5). 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 Dimannoside Mimic., PDB code: 2xr5:
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 Dimannoside 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 Dimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1390 b:13.8 occ:1.00 O A:HOH2110 3.3 27.8 1.0 NE A:ARG275 3.3 7.3 1.0 NH2 A:ARG275 3.3 10.1 1.0 OG A:SER273 3.4 15.3 1.0 CZ A:ARG275 3.8 6.2 1.0 CH2 A:TRP375 4.2 9.2 1.0 CB A:SER273 4.3 12.6 1.0 CD A:ARG275 4.4 6.1 1.0 CG A:ARG275 4.6 6.0 1.0 CZ3 A:TRP375 4.9 7.6 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 Dimannoside 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 Dimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1391 b:41.9 occ:1.00 N A:ASN272 3.1 11.0 1.0 OG A:SER273 3.3 15.3 1.0 ND2 A:ASN272 3.4 15.6 0.3 N A:SER273 3.5 10.9 1.0 CZ A:PHE269 3.5 13.4 1.0 CB A:ASN272 3.7 10.9 0.3 CG A:ASN272 3.8 14.8 0.3 CA A:ASN272 3.8 12.0 0.3 CE2 A:PHE269 3.9 12.0 1.0 CA A:SER271 3.9 6.6 1.0 CB A:SER271 3.9 8.5 1.0 CA A:ASN272 4.0 12.7 0.7 C A:SER271 4.0 7.8 1.0 CB A:SER273 4.1 12.6 1.0 C A:ASN272 4.1 12.8 1.0 CH2 A:TRP375 4.3 9.2 1.0 O A:HOH2110 4.3 27.8 1.0 CA A:SER273 4.4 9.8 1.0 CZ2 A:TRP375 4.5 7.3 1.0 CB A:ASN272 4.5 14.0 0.7 CE1 A:PHE269 4.7 13.9 1.0 OD1 A:ASN272 4.8 16.8 0.3 OG A:SER271 5.0 6.3 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 Dimannoside 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 Dimannoside Mimic. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1392 b:26.1 occ:1.00 O A:HOH2039 3.0 29.3 1.0 O A:HOH2042 3.0 8.8 1.0 NE2 A:GLN290 3.4 12.3 1.0 CE A:LYS285 3.4 20.4 1.0 CG A:GLN290 3.7 6.9 1.0 CD A:GLN290 4.1 9.8 1.0 CG2 A:VAL330 4.1 7.7 1.0 CG2 A:ILE281 4.1 7.5 1.0 NZ A:LYS285 4.3 26.4 1.0 CG A:LYS285 4.3 12.7 1.0 CB A:VAL330 4.4 7.5 1.0 CB A:GLN290 4.4 7.0 1.0 CD A:LYS285 4.5 16.0 1.0 O A:VAL330 4.5 9.3 1.0 CA A:GLN290 4.7 6.0 1.0 N A:LEU291 4.9 4.3 1.0

M.Thepaut, C.Guzzi, I.Sutkeviciute, S.Sattin, R.Ribeiro-Viana, N.Varga, E.Chabrol, J.Rojo, A.Bernardi, J.Angulo, P.M.Nieto, F.Fieschi. Structure of A Glycomimetic Ligand in the Carbohydrate Recognition Domain of C-Type Lectin Dc-Sign. Structural Requirements For Selectivity and Ligand Design. J.Am.Chem.Soc. V. 135 2518 2013.
ISSN: ISSN 0002-7863
PubMed: 23360500
DOI: 10.1021/JA3053305