Fluorine in PDB 7rh0: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh0 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)	42.43 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.191, 57.769, 62.533, 90, 90, 90
R / Rfree (%)	18.8 / 23.8

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside (pdb code 7rh0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside, PDB code: 7rh0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:31.1 occ:1.00 F1 A:5BI303 0.0 31.1 1.0 C11 A:5BI303 1.3 31.8 1.0 F3 A:5BI303 2.1 30.8 1.0 F2 A:5BI303 2.1 32.3 1.0 CA4 A:5BI303 2.3 31.1 1.0 CA3 A:5BI303 2.7 34.8 1.0 O A:ASN164 3.5 20.6 1.0 CA5 A:5BI303 3.6 31.4 1.0 O A:HOH536 3.6 24.4 1.0 O A:HOH504 3.7 17.8 1.0 CA2 A:5BI303 4.1 34.9 1.0 C A:ASN164 4.6 18.0 1.0 CA6 A:5BI303 4.7 31.8 1.0 ON2 A:5BI303 4.7 45.8 1.0 CA A:GLU165 4.8 18.6 1.0 CA1 A:5BI303 4.9 30.8 1.0 N1 A:5BI303 4.9 37.1 1.0 OD1 A:ASN143 4.9 30.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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 2 of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:32.3 occ:1.00 F2 A:5BI303 0.0 32.3 1.0 C11 A:5BI303 1.4 31.8 1.0 F1 A:5BI303 2.1 31.1 1.0 F3 A:5BI303 2.1 30.8 1.0 CA4 A:5BI303 2.4 31.1 1.0 CA5 A:5BI303 3.1 31.4 1.0 CA3 A:5BI303 3.3 34.8 1.0 CB A:GLU165 3.5 19.9 1.0 O A:HOH504 3.5 17.8 1.0 O A:ASN164 3.5 20.6 1.0 CD A:ARG162 3.6 17.8 1.0 CG A:GLU165 3.6 20.2 1.0 O A:HOH536 3.7 24.4 1.0 CA A:GLU165 3.7 18.6 1.0 C A:ASN164 4.0 18.0 1.0 N A:GLU165 4.0 18.1 1.0 CB A:ARG162 4.0 16.8 1.0 CG A:ARG162 4.2 17.5 1.0 OE2 A:GLU165 4.3 20.8 1.0 CA6 A:5BI303 4.3 31.8 1.0 CA2 A:5BI303 4.5 34.9 1.0 CD A:GLU165 4.5 20.0 1.0 NE A:ARG162 4.5 18.8 1.0 NH1 A:ARG162 4.5 19.2 1.0 CZ A:ARG162 4.9 18.0 1.0 CA1 A:5BI303 4.9 30.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-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 3 of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- (2-Nitro-4-Trifluoromethyl-Benzoyl)-3-O-Toluoyl-B-D-Talopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:30.8 occ:1.00 F3 A:5BI303 0.0 30.8 1.0 C11 A:5BI303 1.3 31.8 1.0 F1 A:5BI303 2.1 31.1 1.0 F2 A:5BI303 2.1 32.3 1.0 CA4 A:5BI303 2.3 31.1 1.0 CA5 A:5BI303 2.9 31.4 1.0 CA3 A:5BI303 3.5 34.8 1.0 CG A:GLU165 3.7 20.2 1.0 CA A:GLU165 4.0 18.6 1.0 O A:ASN164 4.1 20.6 1.0 CB A:GLU165 4.1 19.9 1.0 CA6 A:5BI303 4.2 31.8 1.0 OE2 A:GLU165 4.5 20.8 1.0 CA2 A:5BI303 4.7 34.9 1.0 CD A:GLU165 4.7 20.0 1.0 N A:GLU165 4.9 18.1 1.0 C A:ASN164 4.9 18.0 1.0 CA1 A:5BI303 5.0 30.8 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