Chlorine in PDB 6eog: Human Galectin-3C in Complex with A Galactose Derivative

The structure of Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 6eog was solved by M.Hakansson, U.J.Nilsson, F.Zetterberg, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.73 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.080, 58.440, 62.990, 90.00, 90.00, 90.00
R / Rfree (%)	11.2 / 14.6

The structure of Human Galectin-3C in Complex with A Galactose Derivative also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Human Galectin-3C in Complex with A Galactose Derivative (pdb code 6eog). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 6eog:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:47.7 occ:0.70 CL A:BKK1001 0.0 47.7 0.7 CL A:BKK1001 0.4 18.6 0.3 C19 A:BKK1001 1.8 27.2 0.7 C19 A:BKK1001 1.9 25.7 0.3 C14 A:BKK1001 2.7 33.3 0.7 C14 A:BKK1001 2.8 30.9 0.3 C18 A:BKK1001 2.8 28.6 0.7 C18 A:BKK1001 2.9 29.2 0.3 O A:GLY182 3.3 13.2 1.0 CB A:TRP181 3.7 14.0 1.0 ND2 A:ASN174 3.8 11.7 1.0 C15 A:BKK1001 4.0 35.2 0.7 O3 A:BKK1001 4.0 15.7 0.3 O3 A:BKK1001 4.1 15.9 0.7 C15 A:BKK1001 4.1 39.3 0.3 C17 A:BKK1001 4.1 25.0 0.7 OE2 A:GLU184 4.2 15.2 1.0 C17 A:BKK1001 4.2 35.7 0.3 O A:TRP181 4.2 16.3 1.0 CG A:GLU184 4.3 13.8 1.0 O A:HOH1131 4.4 86.7 1.0 C A:TRP181 4.4 14.5 1.0 O A:HOH1247 4.4 25.0 1.0 C A:GLY182 4.5 12.8 1.0 CD A:GLU184 4.5 13.2 1.0 C16 A:BKK1001 4.5 34.1 0.7 C16 A:BKK1001 4.6 32.4 0.3 CA A:TRP181 4.7 12.3 1.0 CG A:TRP181 4.8 12.5 1.0 N A:GLY182 4.8 11.5 1.0

Chlorine binding site 2 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:18.6 occ:0.30 CL A:BKK1001 0.0 18.6 0.3 CL A:BKK1001 0.4 47.7 0.7 C19 A:BKK1001 1.8 25.7 0.3 C19 A:BKK1001 1.9 27.2 0.7 C18 A:BKK1001 2.8 28.6 0.7 C14 A:BKK1001 2.8 30.9 0.3 C18 A:BKK1001 2.8 29.2 0.3 C14 A:BKK1001 3.0 33.3 0.7 O A:GLY182 3.2 13.2 1.0 ND2 A:ASN174 3.6 11.7 1.0 O3 A:BKK1001 3.8 15.7 0.3 O3 A:BKK1001 3.8 15.9 0.7 CB A:TRP181 3.8 14.0 1.0 OE2 A:GLU184 3.9 15.2 1.0 CG A:GLU184 3.9 13.8 1.0 C15 A:BKK1001 4.1 39.3 0.3 C17 A:BKK1001 4.1 35.7 0.3 C17 A:BKK1001 4.1 25.0 0.7 CD A:GLU184 4.1 13.2 1.0 C15 A:BKK1001 4.2 35.2 0.7 O A:HOH1247 4.2 25.0 1.0 O A:TRP181 4.4 16.3 1.0 C A:GLY182 4.5 12.8 1.0 C A:TRP181 4.5 14.5 1.0 C16 A:BKK1001 4.6 32.4 0.3 C16 A:BKK1001 4.7 34.1 0.7 O A:HOH1131 4.7 86.7 1.0 CA A:TRP181 4.8 12.3 1.0 CG A:TRP181 4.8 12.5 1.0 N A:GLY182 4.8 11.5 1.0 CG A:ASN174 4.9 9.8 1.0 O2 A:BKK1001 5.0 14.8 0.3

Chlorine binding site 3 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:26.5 occ:1.00 O A:HOH1253 2.8 36.3 1.0 O A:HOH1370 3.1 36.2 1.0 O A:HOH1194 3.1 45.5 1.0 N A:GLY238 3.2 10.7 1.0 CG A:PRO117 3.6 15.4 0.5 CD A:PRO117 3.7 16.9 0.5 CB A:SER237 3.7 12.3 1.0 CG1 A:VAL116 3.7 7.5 0.5 CD A:PRO117 3.9 15.5 0.5 CA A:SER237 3.9 9.6 1.0 CA A:GLY238 3.9 10.8 1.0 N A:PRO117 4.0 13.1 1.0 C A:SER237 4.1 10.0 1.0 O A:GLY238 4.2 9.8 1.0 F1 A:BKK1001 4.3 19.3 0.7 O A:HOH1188 4.3 25.5 1.0 F1 A:BKK1001 4.3 19.0 0.3 CB A:PRO117 4.3 16.6 0.5 CG2 A:VAL116 4.4 28.9 0.5 C A:VAL116 4.4 13.0 1.0 CB A:PRO117 4.4 16.2 0.5 F2 A:BKK1001 4.4 20.5 0.3 F2 A:BKK1001 4.5 24.1 0.7 CG A:PRO117 4.5 14.8 0.5 CA A:PRO117 4.5 12.4 0.5 CA A:PRO117 4.5 13.6 0.5 O A:VAL116 4.5 16.5 1.0 C A:GLY238 4.5 9.0 1.0 CB A:VAL116 4.8 17.8 0.5 OG A:SER237 4.8 13.9 1.0 CB A:VAL116 4.9 13.6 0.5

Chlorine binding site 4 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:29.1 occ:1.00 O A:HOH1298 3.2 37.3 1.0 N A:LEU228 3.4 7.6 1.0 N A:ASN229 3.4 8.1 0.5 N A:ASN229 3.4 8.0 0.5 O A:HOH1185 3.4 19.3 1.0 OD1 A:ASN229 3.4 14.0 0.5 CG A:ASN229 3.6 12.9 0.5 CG A:ASN229 3.8 9.1 0.5 CB A:LEU228 3.9 13.1 1.0 CB A:ASN229 3.9 11.5 0.5 OD1 A:ASN229 3.9 7.8 0.5 CA A:LEU228 3.9 8.1 1.0 ND2 A:ASN229 4.0 17.9 0.5 CB A:ASN229 4.0 10.2 0.5 ND2 A:ASN229 4.0 11.1 0.5 O A:LYS226 4.1 7.0 0.5 C A:LYS227 4.1 7.2 1.0 C A:LEU228 4.1 7.0 1.0 O A:LYS226 4.2 7.9 0.5 CA A:ASN229 4.2 8.8 0.5 CA A:LYS227 4.3 7.7 0.5 CA A:ASN229 4.3 8.8 0.5 CA A:LYS227 4.3 7.8 0.5 CG A:LEU228 4.6 9.7 1.0 O A:LYS227 5.0 7.3 1.0

Chlorine binding site 5 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:22.7 occ:1.00 OG A:SER232 3.0 6.2 0.1 N A:GLY152 3.2 7.5 1.0 O A:GLN150 3.2 7.8 1.0 O A:HOH1109 3.3 32.9 1.0 CG A:LYS233 3.5 12.5 0.5 N A:SER232 3.6 7.3 1.0 C A:GLN150 3.8 6.5 1.0 N A:LYS233 3.8 7.1 1.0 CB A:SER232 3.8 11.9 0.9 CE A:LYS233 3.9 13.3 0.5 CA A:ARG151 3.9 7.0 1.0 CD A:LYS233 3.9 14.1 0.5 CA A:SER232 4.0 7.0 0.9 C A:SER232 4.0 7.4 1.0 CA A:GLY152 4.0 7.5 1.0 C A:ARG151 4.0 7.1 1.0 CB A:LYS233 4.0 12.3 0.5 O A:GLU230 4.0 7.4 1.0 CB A:SER232 4.1 6.2 0.1 CG A:LYS233 4.1 9.7 0.5 N A:ARG151 4.1 7.3 1.0 CB A:LYS233 4.2 9.2 0.5 CD A:LYS233 4.4 12.9 0.5 CB A:GLN150 4.4 9.6 1.0 O A:GLY152 4.6 9.3 1.0 CA A:LYS233 4.6 8.5 0.5 OG A:SER232 4.6 12.4 0.9 CA A:LYS233 4.6 7.3 0.5 CE A:LYS233 4.7 12.9 0.5 O A:SER232 4.7 7.8 1.0 CA A:GLN150 4.7 6.5 1.0 C A:ILE231 4.8 7.2 1.0 C A:GLY152 4.8 7.8 1.0 NZ A:LYS233 4.9 13.1 0.5 O A:HOH1156 4.9 16.4 0.5

Chlorine binding site 6 out of 6 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1005 b:18.5 occ:0.50 N A:ILE115 3.1 16.4 1.0 CA A:LEU114 3.8 20.6 1.0 CB A:ILE115 3.9 16.6 0.5 C A:LEU114 3.9 18.5 1.0 CE1 A:TYR118 3.9 20.3 1.0 CD2 A:LEU114 3.9 25.4 1.0 CB A:ILE115 4.0 21.2 0.5 CD1 A:TYR118 4.0 16.4 1.0 CB A:LEU114 4.1 19.2 1.0 CA A:ILE115 4.1 16.1 0.5 CG1 A:ILE115 4.1 20.6 0.5 CA A:ILE115 4.1 18.1 0.5 CG1 A:ILE115 4.1 25.2 0.5 O A:HOH1202 4.1 47.0 1.0 O A:ILE115 4.5 16.2 1.0 CG A:LEU114 4.7 21.5 1.0 CD1 A:ILE115 4.8 26.7 0.5 O A:MET113 4.8 40.5 0.5 C A:ILE115 4.8 16.1 1.0 O A:MET113 4.9 37.5 0.5 O A:HOH1350 5.0 92.4 1.0

F.R.Zetterberg, K.Peterson, R.E.Johnsson, T.Brimert, M.Hakansson, D.T.Logan, H.Leffler, U.J.Nilsson. Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-Pi , and Halogen Bond Interactions. Chemmedchem V. 13 133 2018.
ISSN: ESSN 1860-7187
PubMed: 29194992
DOI: 10.1002/CMDC.201700744