Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was 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:

Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F303 b:36.0 occ:1.00 F1 A:5A4303 0.0 36.0 1.0 CA4 A:5A4303 1.4 37.5 1.0 CA5 A:5A4303 2.4 36.8 1.0 CA3 A:5A4303 2.4 38.6 1.0 CG A:GLU165 3.2 23.4 1.0 CB A:GLU165 3.4 22.3 1.0 CA A:GLU165 3.6 21.5 1.0 CA2 A:5A4303 3.6 38.3 1.0 CA6 A:5A4303 3.6 37.4 1.0 CD A:ARG162 3.8 19.6 1.0 O A:ASN164 3.8 20.5 1.0 O A:HOH479 3.9 25.2 1.0 OE2 A:GLU165 4.0 25.6 1.0 CD A:GLU165 4.1 25.2 1.0 CA1 A:5A4303 4.1 37.0 1.0 N A:GLU165 4.2 20.7 1.0 NH1 A:ARG162 4.2 24.8 1.0 C A:ASN164 4.3 19.3 1.0 CB A:ARG162 4.4 17.4 1.0 CG A:ARG162 4.5 18.3 1.0 NE A:ARG162 4.5 21.0 1.0 CZ A:ARG162 4.7 22.3 1.0 N1 A:5A4303 4.8 41.8 1.0 C A:GLU165 4.9 20.8 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