Chlorine in PDB 7rh0: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh0 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)	42.43 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.191, 57.769, 62.533, 90, 90, 90
R / Rfree (%)	18.8 / 23.8

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

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside (pdb code 7rh0). 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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh0:
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-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.0 occ:1.00 O A:HOH552 3.1 17.3 1.0 O A:HOH483 3.1 21.7 1.0 N A:LYS226 3.2 14.9 1.0 N A:LYS227 3.5 13.2 1.0 CG A:LYS227 3.8 16.4 1.0 CD A:LYS227 3.9 19.4 1.0 CG1 A:VAL225 3.9 15.6 1.0 CB A:LYS227 4.0 15.3 1.0 CB A:LYS226 4.0 17.5 1.0 CA A:LYS226 4.0 14.3 1.0 C A:VAL225 4.1 13.1 1.0 CA A:VAL225 4.1 13.9 1.0 C A:LYS226 4.2 14.6 1.0 NH1 A:ARG151 4.3 16.3 1.0 CA A:LYS227 4.4 14.1 1.0 CG A:LYS226 4.4 20.0 1.0 CZ A:ARG151 4.5 15.5 1.0 O A:HOH463 4.6 16.4 1.0 O A:HOH457 4.6 18.2 1.0 CB A:VAL225 4.6 14.9 1.0 CE A:LYS227 4.6 20.5 1.0 NE A:ARG151 4.7 14.1 1.0 CD A:ARG151 4.9 14.4 1.0 O A:HOH555 5.0 26.8 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-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:35.0 occ:1.00 N A:ILE115 3.2 25.1 1.0 CA A:LEU114 3.7 27.6 1.0 CD2 A:LEU114 3.8 29.0 1.0 CE1 A:TYR118 3.9 21.1 1.0 CB A:LEU114 3.9 25.9 1.0 C A:LEU114 3.9 26.9 1.0 O A:HOH484 3.9 22.7 1.0 CB A:ILE115 4.0 30.2 1.0 CD1 A:TYR118 4.0 19.3 1.0 CG1 A:ILE115 4.1 33.0 1.0 CA A:ILE115 4.1 24.7 1.0 O A:ILE115 4.4 21.5 1.0 CG A:LEU114 4.5 27.6 1.0 C A:ILE115 4.8 24.1 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