Chlorine 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:

Fluorine

(F)

1 atom

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:9.9 occ:1.00 O A:HOH521 3.1 12.1 1.0 O A:HOH596 3.1 9.8 1.0 N A:LYS226 3.2 7.2 1.0 N A:LYS227 3.4 7.5 1.0 CG A:LYS227 3.8 9.1 1.0 CB A:LYS226 3.9 8.7 1.0 CG1 A:VAL225 3.9 8.1 1.0 CA A:LYS226 3.9 8.2 1.0 CD A:LYS227 4.0 9.6 1.0 CB A:LYS227 4.0 7.5 1.0 C A:VAL225 4.0 7.6 1.0 CA A:VAL225 4.0 7.3 1.0 C A:LYS226 4.2 7.2 1.0 NH1 A:ARG151 4.3 9.4 1.0 CA A:LYS227 4.4 7.8 1.0 CG A:LYS226 4.4 9.5 1.0 CZ A:ARG151 4.5 9.0 1.0 CB A:VAL225 4.6 7.7 1.0 CE A:LYS227 4.6 11.6 1.0 O A:HOH493 4.6 12.0 1.0 O A:HOH444 4.7 9.0 1.0 NE A:ARG151 4.7 8.2 1.0 CD A:ARG151 4.9 7.6 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