Chlorine in PDB 7rgx: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-B-D-Talopyranoside

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-B-D-Talopyranoside, PDB code: 7rgx was solved by K.Bum-Erdene, C.Kishor, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.96 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.26, 57.82, 61.92, 90, 90, 90
R / Rfree (%)	18.6 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-B-D-Talopyranoside (pdb code 7rgx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-B-D-Talopyranoside, PDB code: 7rgx:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-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-Nitrobenzoyl)-3-O-(4-Methylbenzoyl)-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.7 occ:1.00 O A:HOH526 3.1 15.8 1.0 N A:LYS226 3.3 16.1 1.0 N A:LYS227 3.4 15.2 1.0 CG A:LYS227 3.6 22.8 1.0 CB A:LYS227 3.8 20.1 1.0 CG1 A:VAL225 3.9 13.9 1.0 CB A:LYS226 4.0 18.0 1.0 CA A:LYS226 4.0 16.1 1.0 C A:VAL225 4.1 15.0 1.0 C A:LYS226 4.1 17.1 1.0 CA A:VAL225 4.1 13.3 1.0 CA A:LYS227 4.2 17.4 1.0 O A:HOH452 4.2 28.6 1.0 CD A:LYS227 4.2 27.7 1.0 NH1 A:ARG151 4.2 13.2 1.0 CZ A:ARG151 4.4 12.8 1.0 CG A:LYS226 4.5 20.6 1.0 O A:HOH453 4.5 15.4 1.0 CB A:VAL225 4.5 13.1 1.0 NE A:ARG151 4.6 12.1 1.0 CD A:ARG151 4.8 11.0 1.0 CE A:LYS227 4.9 29.8 1.0 NH2 A:ARG151 5.0 15.8 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