Chlorine in PDB 7rgy: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Chloro)-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-Chloro)-Benzoyl-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rgy 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)	31.63 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.55, 58.096, 62.926, 90, 90, 90
R / Rfree (%)	16.7 / 19

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

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Galectin-3 Crd in 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 Crystal Structure of Human Galectin-3 Crd in 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:15.0 occ:1.00 O A:HOH581 3.1 11.2 1.0 N A:LYS226 3.1 9.5 1.0 O A:HOH441 3.2 17.4 1.0 N A:LYS227 3.5 8.4 1.0 CG A:LYS227 3.8 12.0 1.0 CB A:LYS226 3.9 13.1 1.0 CA A:LYS226 3.9 10.2 1.0 CG1 A:VAL225 4.0 10.1 1.0 C A:VAL225 4.0 9.9 1.0 CA A:VAL225 4.0 9.3 1.0 CD A:LYS227 4.0 13.3 1.0 CB A:LYS227 4.1 10.6 1.0 C A:LYS226 4.2 8.5 1.0 CG A:LYS226 4.3 14.9 1.0 CA A:LYS227 4.4 8.8 1.0 CB A:VAL225 4.5 9.5 1.0 O A:HOH487 4.5 15.3 1.0 NH1 A:ARG151 4.6 10.6 1.0 CE A:LYS227 4.7 16.3 1.0 CZ A:ARG151 4.7 10.2 1.0 O A:HOH440 4.8 12.3 1.0 O A:HOH586 4.8 25.6 1.0 NE A:ARG151 4.9 9.8 1.0 O A:ARG224 5.0 9.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Galectin-3 Crd in 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 Crystal Structure of Human Galectin-3 Crd in 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:23.0 occ:1.00 O A:HOH604 2.7 24.5 1.0 N A:ILE115 3.2 13.8 1.0 CA A:LEU114 3.7 14.6 1.0 CD2 A:LEU114 3.7 19.2 1.0 C A:LEU114 3.9 15.4 1.0 CG1 A:ILE115 3.9 18.7 1.0 CB A:LEU114 3.9 15.1 1.0 CE1 A:TYR118 3.9 15.3 1.0 CB A:ILE115 4.0 16.0 1.0 CD1 A:TYR118 4.1 13.5 1.0 CA A:ILE115 4.2 14.3 1.0 O A:HOH479 4.2 15.5 1.0 CG A:LEU114 4.4 16.8 1.0 O A:ILE115 4.6 12.6 1.0 C A:ILE115 4.9 15.0 1.0 N A:LEU114 5.0 15.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Galectin-3 Crd in 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 3 of Crystal Structure of Human Galectin-3 Crd in 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:Cl303 b:21.2 occ:1.00 CL24 A:59O303 0.0 21.2 1.0 CA4 A:59O303 1.7 23.2 1.0 CA3 A:59O303 2.7 28.3 1.0 CA5 A:59O303 2.7 26.2 1.0 O A:ASN164 3.3 13.6 1.0 O A:HOH483 3.7 16.3 1.0 CB A:GLU165 3.7 14.2 1.0 CA A:GLU165 3.8 13.8 1.0 CG A:GLU165 3.8 15.1 1.0 CA2 A:59O303 3.9 31.2 1.0 CA6 A:59O303 4.0 26.4 1.0 C A:ASN164 4.1 13.1 1.0 CD A:ARG162 4.2 11.7 1.0 N A:GLU165 4.2 13.4 1.0 CA1 A:59O303 4.5 28.2 1.0 CB A:ARG162 4.6 10.4 1.0 O A:HOH450 4.6 23.4 1.0 OE2 A:GLU165 4.6 15.7 1.0 CG A:ARG162 4.7 11.2 1.0 NH1 A:ARG162 4.7 13.8 1.0 CD A:GLU165 4.8 15.7 1.0 NE A:ARG162 5.0 12.6 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