Chlorine in PDB 7rgz: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rgz was solved by P.M.Collins, C.Kishor, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.13 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.258, 58.22, 62.723, 90, 90, 90
R / Rfree (%)	18 / 21.5

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside (pdb code 7rgz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rgz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside


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 Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.6 occ:1.00 O A:HOH561 3.1 15.4 1.0 O A:HOH467 3.1 21.9 1.0 N A:LYS226 3.2 13.8 1.0 N A:LYS227 3.5 13.0 1.0 CG A:LYS227 3.8 15.7 1.0 CD A:LYS227 3.9 17.6 1.0 CG1 A:VAL225 3.9 15.4 1.0 CA A:LYS226 4.0 14.3 1.0 CB A:LYS226 4.0 16.5 1.0 CA A:VAL225 4.0 13.9 1.0 C A:VAL225 4.0 13.8 1.0 CB A:LYS227 4.1 14.0 1.0 C A:LYS226 4.2 13.5 1.0 CG A:LYS226 4.3 19.5 1.0 CA A:LYS227 4.4 13.4 1.0 CB A:VAL225 4.5 14.2 1.0 CE A:LYS227 4.5 20.6 1.0 NH1 A:ARG151 4.6 16.3 1.0 O A:HOH447 4.6 16.7 1.0 CZ A:ARG151 4.7 16.5 1.0 O A:HOH457 4.8 16.3 1.0 NE A:ARG151 4.8 14.4 1.0 O A:HOH563 4.8 28.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside


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 Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:30.2 occ:1.00 N A:ILE115 3.2 21.4 1.0 CA A:LEU114 3.7 21.6 1.0 O A:HOH450 3.8 22.3 1.0 CD2 A:LEU114 3.9 23.6 1.0 C A:LEU114 3.9 21.4 1.0 CB A:LEU114 3.9 20.9 1.0 CB A:ILE115 4.0 27.2 1.0 CE1 A:TYR118 4.0 19.6 1.0 CG1 A:ILE115 4.0 27.5 1.0 CD1 A:TYR118 4.1 17.8 1.0 CA A:ILE115 4.1 21.0 1.0 O A:ILE115 4.5 18.8 1.0 CG A:LEU114 4.5 22.8 1.0 C A:ILE115 4.8 21.9 1.0

K.Bum-Erdene, P.M.Collins, M.W.Hugo, S.S.Tarighat, F.Fei, C.Kishor, H.Leffler, U.J.Nilsson, J.Groffen, I.D.Grice, N.Heisterkamp, H.Blanchard. Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J.Med.Chem. V. 65 5975 2022.
ISSN: ISSN 0022-2623
PubMed: 35427125
DOI: 10.1021/ACS.JMEDCHEM.1C01296