Fluorine in PDB 4bm8: Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3

The structure of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3, PDB code: 4bm8 was solved by A.L.Noresson, C.T.Oberg, O.Engstrom, M.Hakansson, D.T.Logan, H.Leffler, U.J.Nilsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20 / 0.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.840, 58.240, 62.750, 90.00, 90.00, 90.00
R / Rfree (%)	12.5 / 17.8

The binding sites of Fluorine atom in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 (pdb code 4bm8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3, PDB code: 4bm8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:45.7 occ:1.00 F1 A:A6J1251 0.0 45.7 1.0 C1 A:A6J1251 1.4 34.2 1.0 C2 A:A6J1251 2.4 34.0 1.0 C3 A:A6J1251 2.4 32.8 1.0 F2 A:A6J1251 2.7 38.0 1.0 C4 A:A6J1251 2.8 32.7 1.0 O1 A:A6J1251 3.0 32.6 1.0 NE A:ARG186 3.5 22.5 1.0 CZ A:ARG186 3.5 20.3 1.0 CD A:ARG186 3.6 22.6 1.0 NH1 A:ARG186 3.6 20.4 1.0 C7 A:A6J1251 3.6 33.4 1.0 C5 A:A6J1251 3.7 34.0 1.0 O A:HOH2196 3.8 30.5 1.0 O A:HOH2206 4.0 25.9 1.0 C6 A:A6J1251 4.2 32.2 1.0 NH2 A:ARG186 4.2 21.3 1.0 O A:HOH2310 4.4 49.2 1.0 F3 A:A6J1251 4.8 44.8 1.0 C8 A:A6J1251 4.9 34.5 1.0 O2 A:A6J1251 5.0 41.1 1.0

Fluorine binding site 2 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:38.0 occ:1.00 F2 A:A6J1251 0.0 38.0 1.0 C2 A:A6J1251 1.4 34.0 1.0 O A:HOH2196 2.4 30.5 1.0 C7 A:A6J1251 2.4 33.4 1.0 O2 A:A6J1251 2.4 41.1 1.0 C1 A:A6J1251 2.4 34.2 1.0 F1 A:A6J1251 2.7 45.7 1.0 C8 A:A6J1251 2.8 34.5 1.0 O A:HOH2310 2.9 49.2 1.0 NE A:ARG186 3.4 22.5 1.0 OE1 A:GLU184 3.5 23.4 1.0 C6 A:A6J1251 3.7 32.2 1.0 CZ A:ARG186 3.7 20.3 1.0 NH2 A:ARG186 3.7 21.3 1.0 C3 A:A6J1251 3.7 32.8 1.0 N1 A:A6J1251 3.9 28.8 1.0 CD A:ARG186 4.1 22.6 1.0 C5 A:A6J1251 4.2 34.0 1.0 O A:HOH2194 4.5 17.9 0.5 CD A:GLU184 4.6 19.6 1.0 NH1 A:ARG186 4.6 20.4 1.0 O A:HOH2193 4.8 37.1 1.0 F4 A:A6J1251 4.8 41.3 1.0 C9 A:A6J1251 4.8 26.4 1.0 O1 A:A6J1251 4.9 32.6 1.0

Fluorine binding site 3 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:44.8 occ:1.00 F3 A:A6J1251 0.0 44.8 1.0 C5 A:A6J1251 1.4 34.0 1.0 C6 A:A6J1251 2.4 32.2 1.0 C3 A:A6J1251 2.4 32.8 1.0 F4 A:A6J1251 2.7 41.3 1.0 O1 A:A6J1251 2.7 32.6 1.0 O A:HOH2121 3.0 39.7 1.0 O A:HOH2122 3.1 37.1 1.0 OD1 A:ASN166 3.1 34.6 1.0 C7 A:A6J1251 3.7 33.4 1.0 C1 A:A6J1251 3.7 34.2 1.0 OE1 A:GLU165 3.7 21.4 1.0 CD A:GLU165 3.8 20.1 1.0 O A:HOH2109 4.0 28.9 1.0 C4 A:A6J1251 4.1 32.7 1.0 O A:HOH2124 4.1 51.3 1.0 CG A:GLU165 4.2 20.1 1.0 OE2 A:GLU165 4.2 21.9 1.0 C2 A:A6J1251 4.2 34.0 1.0 CG A:ASN166 4.3 25.0 1.0 O A:HOH2118 4.4 24.7 1.0 F1 A:A6J1251 4.8 45.7 1.0 C8 A:A6J1251 4.9 34.5 1.0

Fluorine binding site 4 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:41.3 occ:1.00 F4 A:A6J1251 0.0 41.3 1.0 C6 A:A6J1251 1.4 32.2 1.0 C5 A:A6J1251 2.4 34.0 1.0 C7 A:A6J1251 2.4 33.4 1.0 O A:HOH2109 2.6 28.9 1.0 F3 A:A6J1251 2.7 44.8 1.0 N1 A:A6J1251 2.7 28.8 1.0 C8 A:A6J1251 2.9 34.5 1.0 O A:HOH2121 3.4 39.7 1.0 C3 A:A6J1251 3.7 32.8 1.0 C2 A:A6J1251 3.7 34.0 1.0 O3 A:A6J1251 4.0 34.4 1.0 C9 A:A6J1251 4.0 26.4 1.0 C1 A:A6J1251 4.2 34.2 1.0 O2 A:A6J1251 4.2 41.1 1.0 OE2 A:GLU165 4.3 21.9 1.0 C10 A:A6J1251 4.5 29.2 1.0 O A:HOH2310 4.5 49.2 1.0 C13 A:A6J1251 4.5 24.2 1.0 CD A:GLU165 4.6 20.1 1.0 NH2 A:ARG186 4.7 21.3 1.0 O1 A:A6J1251 4.7 32.6 1.0 F2 A:A6J1251 4.8 38.0 1.0 O6 A:A6J1251 4.9 23.2 1.0

Fluorine binding site 5 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:26.1 occ:1.00 F5 A:A6J1251 0.0 26.1 1.0 C23 A:A6J1251 1.4 21.1 1.0 C22 A:A6J1251 2.4 19.0 1.0 C24 A:A6J1251 2.4 22.7 1.0 F6 A:A6J1251 2.7 26.3 1.0 O14 A:A6J1251 2.8 22.4 1.0 C21 A:A6J1251 2.8 19.4 1.0 O8 A:A6J1251 3.3 27.6 1.0 O A:HOH2057 3.4 34.0 1.0 O A:HOH2317 3.6 22.8 1.0 C25 A:A6J1251 3.7 19.2 1.0 C27 A:A6J1251 3.7 22.5 1.0 N2 A:A6J1251 3.8 17.9 1.0 C26 A:A6J1251 4.1 20.5 1.0 NH1 A:ARG144 4.3 24.9 1.0 NH2 A:ARG144 4.3 31.1 1.0 CZ A:ARG144 4.6 27.0 1.0 O A:HOH2283 4.6 24.1 1.0 S2 A:A6J1251 4.6 26.5 1.0 O15 A:A6J1251 4.8 27.9 1.0 F7 A:A6J1251 4.8 19.9 1.0 O A:HOH2061 4.8 17.5 1.0 C20 A:A6J1251 4.9 18.7 1.0 O7 A:A6J1251 4.9 24.7 1.0

Fluorine binding site 6 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:26.3 occ:1.00 F6 A:A6J1251 0.0 26.3 1.0 C24 A:A6J1251 1.3 22.7 1.0 C23 A:A6J1251 2.4 21.1 1.0 C27 A:A6J1251 2.4 22.5 1.0 O15 A:A6J1251 2.7 27.9 1.0 F5 A:A6J1251 2.7 26.1 1.0 NH2 A:ARG144 3.3 31.1 1.0 O A:HOH2057 3.6 34.0 1.0 C26 A:A6J1251 3.7 20.5 1.0 C22 A:A6J1251 3.7 19.0 1.0 O A:HOH2283 3.8 24.1 1.0 CZ A:ARG144 4.0 27.0 1.0 C28 A:A6J1251 4.0 31.1 1.0 C25 A:A6J1251 4.1 19.2 1.0 NH1 A:ARG144 4.5 24.9 1.0 NE A:ARG144 4.6 28.4 1.0 F8 A:A6J1251 4.8 21.5 1.0 C21 A:A6J1251 4.9 19.4 1.0

Fluorine binding site 7 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:19.9 occ:1.00 F7 A:A6J1251 0.0 19.9 1.0 C25 A:A6J1251 1.4 19.2 1.0 C26 A:A6J1251 2.4 20.5 1.0 C22 A:A6J1251 2.4 19.0 1.0 F8 A:A6J1251 2.7 21.5 1.0 N2 A:A6J1251 2.9 17.9 1.0 C21 A:A6J1251 2.9 19.4 1.0 O A:HOH2056 3.0 20.7 1.0 CE1 A:HIS158 3.2 13.9 1.0 ND2 A:ASN160 3.3 14.0 1.0 OD1 A:ASN160 3.3 15.2 1.0 CG A:ASN160 3.4 12.6 1.0 NE2 A:HIS158 3.4 13.4 1.0 O13 A:A6J1251 3.6 16.4 1.0 O A:HOH2061 3.6 17.5 1.0 C23 A:A6J1251 3.7 21.1 1.0 C27 A:A6J1251 3.7 22.5 1.0 O14 A:A6J1251 4.0 22.4 1.0 CB A:ALA146 4.0 13.7 1.0 C20 A:A6J1251 4.1 18.7 1.0 C24 A:A6J1251 4.2 22.7 1.0 NH1 A:ARG144 4.2 24.9 1.0 C19 A:A6J1251 4.2 16.1 1.0 CB A:ASN160 4.2 12.0 1.0 ND1 A:HIS158 4.5 12.4 1.0 CD A:ARG144 4.5 28.1 1.0 CD2 A:HIS158 4.8 12.6 1.0 CZ A:ARG144 4.8 27.0 1.0 F5 A:A6J1251 4.8 26.1 1.0 O15 A:A6J1251 4.9 27.9 1.0 NE A:ARG144 4.9 28.4 1.0 O A:HOH2283 4.9 24.1 1.0 O A:HOH2317 4.9 22.8 1.0 O8 A:A6J1251 4.9 27.6 1.0 C16 A:A6J1251 4.9 21.0 1.0

Fluorine binding site 8 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivate 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1251 b:21.5 occ:1.00 F8 A:A6J1251 0.0 21.5 1.0 C26 A:A6J1251 1.3 20.5 1.0 C25 A:A6J1251 2.3 19.2 1.0 C27 A:A6J1251 2.4 22.5 1.0 F7 A:A6J1251 2.7 19.9 1.0 C28 A:A6J1251 2.7 31.1 1.0 O15 A:A6J1251 2.9 27.9 1.0 CD A:ARG144 3.4 28.1 1.0 CB A:ALA146 3.4 13.7 1.0 CG A:ARG144 3.4 26.5 1.0 ND2 A:ASN160 3.5 14.0 1.0 C22 A:A6J1251 3.6 19.0 1.0 NE A:ARG144 3.7 28.4 1.0 C24 A:A6J1251 3.7 22.7 1.0 O A:ILE145 4.0 11.6 1.0 C A:ILE145 4.0 11.4 1.0 CB A:ARG144 4.1 19.8 1.0 N A:ALA146 4.1 11.5 1.0 C23 A:A6J1251 4.1 21.1 1.0 CZ A:ARG144 4.1 27.0 1.0 O A:HOH2283 4.2 24.1 1.0 O A:HOH2061 4.3 17.5 1.0 CA A:ALA146 4.3 11.6 1.0 NH1 A:ARG144 4.3 24.9 1.0 O A:HOH2056 4.4 20.7 1.0 CG A:ASN160 4.4 12.6 1.0 N A:ILE145 4.5 12.7 1.0 C A:ARG144 4.7 13.2 1.0 CA A:ILE145 4.7 12.3 1.0 OG A:SER237 4.8 16.0 1.0 F6 A:A6J1251 4.8 26.3 1.0 OD1 A:ASN160 4.8 15.2 1.0 C21 A:A6J1251 4.9 19.4 1.0 NH2 A:ARG144 4.9 31.1 1.0

A.L.Noresson, C.T.Oberg, O.Engstrom, M.Hakansson, D.T.Logan, H.Leffler, U.J.Nilsson. Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies To Be Published.