Chlorine in PDB 7rh3: Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-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-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh3 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)	30.70 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.201, 57.814, 62.098, 90, 90, 90
R / Rfree (%)	15.7 / 17.3

The binding sites of Chlorine atom in the Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside (pdb code 7rh3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-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-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:8.0 occ:1.00 O A:HOH527 3.1 10.4 1.0 O A:HOH583 3.1 7.3 1.0 N A:LYS226 3.2 5.3 1.0 N A:LYS227 3.4 5.0 1.0 CG A:LYS227 3.8 6.5 1.0 CG1 A:VAL225 3.9 6.1 1.0 CB A:LYS226 3.9 6.9 1.0 CA A:LYS226 3.9 6.0 1.0 CD A:LYS227 4.0 7.9 1.0 CB A:LYS227 4.0 5.7 1.0 C A:VAL225 4.1 5.5 1.0 CA A:VAL225 4.1 5.3 1.0 C A:LYS226 4.2 5.0 1.0 NH1 A:ARG151 4.3 6.8 1.0 CA A:LYS227 4.4 5.2 1.0 CG A:LYS226 4.4 7.5 1.0 CZ A:ARG151 4.5 6.3 1.0 CB A:VAL225 4.5 5.7 1.0 CE A:LYS227 4.5 9.9 1.0 O A:HOH508 4.6 8.9 1.0 O A:HOH467 4.6 7.2 1.0 NE A:ARG151 4.6 5.7 1.0 CD A:ARG151 4.9 5.8 1.0

Chlorine binding site 2 out of 2 in the Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-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 2 of Co-Crystallization of Human Galectin-3 Crd Complex with Methyl 2-O-(2- Nitro-4-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:11.5 occ:1.00 CL24 A:59O302 0.0 11.5 1.0 CA4 A:59O302 1.7 9.1 1.0 CA3 A:59O302 2.6 10.0 1.0 CA5 A:59O302 2.7 10.9 1.0 O A:ASN164 3.3 9.4 1.0 O A:HOH506 3.6 9.5 1.0 CB A:GLU165 3.6 8.1 1.0 CA A:GLU165 3.7 7.5 1.0 O A:HOH432 3.7 28.3 1.0 CG A:GLU165 3.8 9.1 1.0 CA2 A:59O302 3.9 11.2 1.0 CA6 A:59O302 4.0 10.8 1.0 C A:ASN164 4.1 7.5 1.0 CD A:ARG162 4.2 7.2 1.0 N A:GLU165 4.2 7.8 1.0 O A:HOH494 4.2 22.8 1.0 CA1 A:59O302 4.5 10.1 1.0 OE2 A:GLU165 4.5 10.4 1.0 O A:HOH459 4.6 19.4 1.0 CD A:GLU165 4.7 9.7 1.0 CB A:ARG162 4.7 7.0 1.0 NH1 A:ARG162 4.7 8.2 1.0 CG A:ARG162 4.8 6.5 1.0 NE A:ARG162 4.9 7.4 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