Bromine in PDB 1kjl: High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac

The structure of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac, PDB code: 1kjl was solved by P.Sorme, P.Arnoux, B.Kahl-Knutsson, H.Leffler, J.M.Rini, U.J.Nilsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.600, 58.400, 64.000, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.7

The structure of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac (pdb code 1kjl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac, PDB code: 1kjl:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:29.0 occ:1.00 O A:HOH625 3.0 21.7 1.0 O A:HOH705 3.0 32.3 1.0 O A:HOH635 3.2 19.6 1.0 NH1 A:ARG224 3.4 12.5 1.0 CD A:ARG224 3.6 11.2 1.0 CB A:THR175 3.8 8.7 1.0 CA A:GLY182 3.9 12.9 1.0 CG2 A:THR175 4.0 9.7 1.0 CD1 A:LEU177 4.0 13.5 1.0 O A:THR175 4.3 10.1 1.0 CZ A:ARG224 4.3 11.5 1.0 NE A:ARG224 4.4 11.2 1.0 N A:GLY182 4.4 13.4 1.0 CG A:LEU177 4.5 10.9 1.0 OG1 A:THR175 4.7 10.1 1.0 O A:HOH699 4.7 38.1 1.0 C A:THR175 4.7 9.6 1.0 N A:ARG183 4.8 13.8 1.0 CG A:ARG224 4.8 10.5 1.0 CA A:THR175 4.8 8.8 1.0 CB A:ARG224 4.8 10.4 1.0 O A:HOH697 4.9 38.7 1.0 C A:GLY182 4.9 12.9 1.0 OD1 A:ASN174 5.0 11.1 1.0

Bromine binding site 2 out of 2 in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:38.7 occ:1.00 N A:GLY238 3.3 13.2 1.0 O A:HOH731 3.4 25.9 1.0 O A:HOH690 3.6 43.2 1.0 CB A:SER237 3.7 13.0 1.0 CG A:PRO117 3.8 19.0 1.0 CD A:PRO117 4.0 17.5 1.0 CG1 A:VAL116 4.0 17.4 1.0 CA A:SER237 4.1 11.8 1.0 CA A:GLY238 4.2 12.9 1.0 O A:GLY238 4.2 12.9 1.0 C A:SER237 4.2 12.1 1.0 N A:PRO117 4.3 16.5 1.0 C A:GLY238 4.5 13.0 1.0 CB A:PRO117 4.6 17.3 1.0 CA A:PRO117 4.7 15.7 1.0 C A:VAL116 4.7 17.8 1.0 OG A:SER237 4.8 15.4 1.0 O A:VAL116 4.9 18.7 1.0

P.Sorme, P.Arnoux, B.Kahl-Knutsson, H.Leffler, J.M.Rini, U.J.Nilsson. Structural and Thermodynamic Studies on Cation-Pi Interactions in Lectin-Ligand Complexes: High-Affinity Galectin-3 Inhibitors Through Fine-Tuning of An Arginine-Arene Interaction. J.Am.Chem.Soc. V. 127 1737 2005.
ISSN: ISSN 0002-7863
PubMed: 15701008
DOI: 10.1021/JA043475P