Fluorine in PDB 7rh4: Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside

The structure of Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh4 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)	42.35 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.933, 57.929, 62.067, 90, 90, 90
R / Rfree (%)	15.4 / 16.4

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

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside (pdb code 7rh4). 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 Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Fluoro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh4:

Fluorine binding site 1 out of 1 in the Co-Crystallization of Human Galectin-3 Crd 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 Co-Crystallization of Human Galectin-3 Crd 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:F302 b:18.8 occ:1.00 F1 A:5A4302 0.0 18.8 1.0 CA4 A:5A4302 1.4 15.7 1.0 CA5 A:5A4302 2.3 17.2 1.0 CA3 A:5A4302 2.3 15.9 1.0 CB A:GLU165 3.4 12.5 1.0 O A:HOH525 3.4 29.0 1.0 CG A:GLU165 3.4 13.3 1.0 CA2 A:5A4302 3.6 14.8 1.0 CA6 A:5A4302 3.6 15.7 1.0 CA A:GLU165 3.6 11.5 1.0 O A:HOH489 3.7 13.4 1.0 O A:ASN164 3.8 13.9 1.0 CD A:ARG162 3.9 9.6 1.0 OE2 A:GLU165 4.0 17.4 1.0 CA1 A:5A4302 4.1 15.1 1.0 CD A:GLU165 4.2 15.3 1.0 N A:GLU165 4.2 10.4 1.0 NH1 A:ARG162 4.3 11.9 1.0 C A:ASN164 4.3 11.1 1.0 O A:HOH496 4.4 29.0 1.0 CG A:ARG162 4.5 8.8 1.0 O A:HOH506 4.5 29.6 1.0 CB A:ARG162 4.5 9.2 1.0 NE A:ARG162 4.6 10.0 1.0 CZ A:ARG162 4.7 9.9 1.0 N1 A:5A4302 4.8 16.8 1.0 O A:HOH554 4.9 34.1 1.0 ON1 A:5A4302 5.0 18.2 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