Chlorine in PDB 7rh1: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside, PDB code: 7rh1 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)	31.61 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.163, 58.34, 63.188, 90, 90, 90
R / Rfree (%)	18 / 22.1

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside (pdb code 7rh1). 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- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside, PDB code: 7rh1:
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- (3-Nitro-Benzoyl)-3-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- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:17.1 occ:1.00 O A:HOH561 3.1 13.3 1.0 O A:HOH456 3.1 19.6 1.0 N A:LYS226 3.2 10.6 1.0 N A:LYS227 3.5 9.9 1.0 CG A:LYS227 3.8 13.1 1.0 CG1 A:VAL225 3.9 10.9 1.0 CD A:LYS227 3.9 15.0 1.0 CA A:LYS226 4.0 11.2 1.0 CB A:LYS226 4.0 12.9 1.0 CB A:LYS227 4.0 11.1 1.0 C A:VAL225 4.0 11.1 1.0 CA A:VAL225 4.0 10.4 1.0 C A:LYS226 4.2 9.4 1.0 CA A:LYS227 4.4 10.0 1.0 NH1 A:ARG151 4.4 11.7 1.0 CG A:LYS226 4.4 13.9 1.0 CB A:VAL225 4.5 10.6 1.0 CZ A:ARG151 4.6 11.4 1.0 O A:HOH469 4.6 15.8 1.0 O A:HOH452 4.7 11.8 1.0 CE A:LYS227 4.7 18.3 1.0 NE A:ARG151 4.7 10.3 1.0 CD A:ARG151 5.0 10.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (3-Nitro-Benzoyl)-3-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- (3-Nitro-Benzoyl)-3-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:23.3 occ:1.00 N A:ILE115 3.2 18.3 1.0 CA A:LEU114 3.7 20.9 1.0 CD2 A:LEU114 3.8 19.6 1.0 CE1 A:TYR118 3.9 19.0 1.0 C A:LEU114 3.9 19.8 1.0 CB A:LEU114 3.9 19.3 1.0 CD1 A:TYR118 4.0 16.2 1.0 CB A:ILE115 4.0 24.0 1.0 CG1 A:ILE115 4.1 26.2 1.0 CA A:ILE115 4.1 20.3 1.0 O A:ILE115 4.4 16.9 1.0 CG A:LEU114 4.5 19.5 1.0 C A:ILE115 4.8 21.0 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