Fluorine in PDB 5iuq: Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4

The structure of Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4, PDB code: 5iuq was solved by A.-L.Noresson, O.Aurelius, C.T.Oberg, O.Engstrom, A.P.Sundin, 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)	28.78 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.064, 57.553, 62.202, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.2

The binding sites of Fluorine atom in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4 (pdb code 5iuq). 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 Derivative 4, PDB code: 5iuq:
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 Derivative 4


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.7 occ:1.00 F45 A:6E1301 0.0 22.7 1.0 C5F A:6E1301 1.3 19.2 1.0 C6F A:6E1301 2.3 23.7 1.0 C4F A:6E1301 2.4 21.9 1.0 F49 A:6E1301 2.6 23.2 1.0 O1G A:6E1301 2.8 22.9 1.0 C1F A:6E1301 2.9 14.6 1.0 OE1 A:GLU184 3.0 17.0 1.0 O A:HOH515 3.1 16.8 1.0 NE A:ARG186 3.1 16.9 1.0 O A:HOH522 3.1 18.3 1.0 C1G A:6E1301 3.5 25.3 1.0 C3F A:6E1301 3.6 24.1 1.0 O A:HOH571 3.7 34.0 1.0 CD A:ARG186 3.7 16.8 1.0 CB A:GLU184 3.8 14.4 1.0 CD A:GLU184 3.8 14.4 1.0 CZ A:ARG186 3.9 15.8 0.9 NH2 A:ARG186 4.0 16.1 1.0 C2F A:6E1301 4.1 30.3 1.0 N1E A:6E1301 4.1 21.0 1.0 CG A:GLU184 4.2 15.2 1.0 O48 A:6E1301 4.7 31.7 1.0 CG A:ARG186 4.7 12.4 1.0 F46 A:6E1301 4.8 33.4 1.0 OE2 A:GLU184 4.8 16.3 1.0 CA A:GLU184 4.9 13.9 1.0 NH1 A:ARG186 5.0 16.5 1.0

Fluorine binding site 2 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:23.2 occ:1.00 F49 A:6E1301 0.0 23.2 1.0 C6F A:6E1301 1.3 23.7 1.0 C1G A:6E1301 2.3 25.3 1.0 C5F A:6E1301 2.3 19.2 1.0 F45 A:6E1301 2.6 22.7 1.0 C49 A:6E1301 2.8 21.8 1.0 O48 A:6E1301 2.8 31.7 1.0 CD A:ARG186 3.5 16.8 1.0 C2F A:6E1301 3.6 30.3 1.0 C4F A:6E1301 3.6 21.9 1.0 NE A:ARG186 3.7 16.9 1.0 O A:HOH515 3.9 16.8 1.0 C3F A:6E1301 4.1 24.1 1.0 CZ A:ARG186 4.4 15.8 0.9 F47 A:6E1301 4.7 33.6 1.0 C1F A:6E1301 4.8 14.6 1.0 CG A:ARG186 4.9 12.4 1.0 NH1 A:ARG186 4.9 16.5 1.0

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


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.6 occ:1.00 F47 A:6E1301 0.0 33.6 1.0 C2F A:6E1301 1.4 30.3 1.0 C3F A:6E1301 2.4 24.1 1.0 C1G A:6E1301 2.4 25.3 1.0 O48 A:6E1301 2.7 31.7 1.0 F46 A:6E1301 2.8 33.4 1.0 O A:HOH593 3.3 45.4 1.0 C6F A:6E1301 3.6 23.7 1.0 C4F A:6E1301 3.6 21.9 1.0 C49 A:6E1301 4.0 21.8 1.0 C5F A:6E1301 4.1 19.2 1.0 O A:HOH476 4.5 31.0 1.0 F49 A:6E1301 4.7 23.2 1.0 C1F A:6E1301 4.9 14.6 1.0

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


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.4 occ:1.00 F46 A:6E1301 0.0 33.4 1.0 C3F A:6E1301 1.4 24.1 1.0 C4F A:6E1301 2.4 21.9 1.0 C2F A:6E1301 2.4 30.3 1.0 N1E A:6E1301 2.7 21.0 1.0 F47 A:6E1301 2.8 33.6 1.0 C1F A:6E1301 2.8 14.6 1.0 O A:HOH476 2.9 31.0 1.0 C5F A:6E1301 3.6 19.2 1.0 C1G A:6E1301 3.6 25.3 1.0 O2D A:6E1301 3.7 22.9 1.0 O1G A:6E1301 3.9 22.9 1.0 C4D A:6E1301 4.0 18.9 1.0 O A:HOH593 4.1 45.4 1.0 C5D A:6E1301 4.1 22.3 1.0 C6F A:6E1301 4.2 23.7 1.0 O48 A:6E1301 4.7 31.7 1.0 F45 A:6E1301 4.8 22.7 1.0 C3D A:6E1301 4.8 16.8 1.0 O A:HOH417 5.0 36.0 1.0

Fluorine binding site 5 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.6 occ:1.00 F50 A:6E1301 0.0 30.6 1.0 C3A A:6E1301 1.3 26.2 1.0 C2A A:6E1301 2.3 17.8 1.0 C4A A:6E1301 2.4 31.2 1.0 C1A A:6E1301 2.7 20.8 1.0 F51 A:6E1301 2.7 32.8 1.0 OA A:6E1301 2.8 24.8 1.0 O A:HOH412 3.5 25.2 1.0 C5A A:6E1301 3.6 25.6 1.0 C7A A:6E1301 3.6 16.9 1.0 NA A:6E1301 3.8 16.5 1.0 C6A A:6E1301 4.1 17.7 1.0 NH2 A:ARG144 4.3 35.8 1.0 NH1 A:ARG144 4.3 31.3 1.0 O A:HOH466 4.4 20.9 1.0 O A:HOH499 4.6 35.2 1.0 O A:HOH491 4.6 15.4 1.0 CZ A:ARG144 4.6 34.4 1.0 F52 A:6E1301 4.7 19.2 1.0 O54 A:6E1301 4.8 29.7 1.0 C3C A:6E1301 4.8 16.1 1.0

Fluorine binding site 6 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.8 occ:1.00 F51 A:6E1301 0.0 32.8 1.0 C4A A:6E1301 1.3 31.2 1.0 C3A A:6E1301 2.4 26.2 1.0 C5A A:6E1301 2.4 25.6 1.0 F50 A:6E1301 2.7 30.6 1.0 O54 A:6E1301 2.8 29.7 1.0 NH2 A:ARG144 3.3 35.8 1.0 C2A A:6E1301 3.6 17.8 1.0 O A:HOH466 3.6 20.9 1.0 C6A A:6E1301 3.7 17.7 1.0 CZ A:ARG144 3.9 34.4 1.0 C55 A:6E1301 4.0 28.3 1.0 C7A A:6E1301 4.1 16.9 1.0 NH1 A:ARG144 4.4 31.3 1.0 NE A:ARG144 4.5 34.4 1.0 F53 A:6E1301 4.8 19.7 1.0 C1A A:6E1301 4.8 20.8 1.0

Fluorine binding site 7 out of 8 in the Galectin-3C in Complex with Bisamido-Thiogalactoside Derivative 4


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.7 occ:1.00 F53 A:6E1301 0.0 19.7 1.0 C6A A:6E1301 1.3 17.7 1.0 C7A A:6E1301 2.3 16.9 1.0 C5A A:6E1301 2.4 25.6 1.0 C55 A:6E1301 2.7 28.3 1.0 F52 A:6E1301 2.7 19.2 1.0 O54 A:6E1301 2.7 29.7 1.0 CB A:ALA146 3.4 11.3 1.0 CD A:ARG144 3.5 30.1 1.0 CG A:ARG144 3.5 25.4 1.0 ND2 A:ASN160 3.5 10.6 1.0 C2A A:6E1301 3.6 17.8 1.0 C4A A:6E1301 3.6 31.2 1.0 CB A:ARG144 3.8 15.6 1.0 NE A:ARG144 3.8 34.4 1.0 O A:ILE145 3.9 9.5 1.0 C A:ILE145 3.9 8.9 1.0 C3A A:6E1301 4.1 26.2 1.0 N A:ALA146 4.1 9.3 1.0 O A:HOH466 4.1 20.9 1.0 O A:HOH573 4.2 30.2 1.0 CZ A:ARG144 4.2 34.4 1.0 CA A:ALA146 4.3 9.2 1.0 NH1 A:ARG144 4.3 31.3 1.0 O A:HOH507 4.3 21.2 1.0 O A:HOH491 4.4 15.4 1.0 N A:ILE145 4.4 10.5 1.0 CG A:ASN160 4.5 9.5 1.0 C A:ARG144 4.6 12.7 1.0 CA A:ILE145 4.6 11.0 1.0 OG A:SER237 4.7 14.3 1.0 F51 A:6E1301 4.8 32.8 1.0 CA A:ARG144 4.9 11.5 1.0 C1A A:6E1301 4.9 20.8 1.0 OD1 A:ASN160 4.9 11.5 1.0

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


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 Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.2 occ:1.00 F52 A:6E1301 0.0 19.2 1.0 C7A A:6E1301 1.4 16.9 1.0 C6A A:6E1301 2.4 17.7 1.0 C2A A:6E1301 2.4 17.8 1.0 F53 A:6E1301 2.7 19.7 1.0 O A:HOH507 2.9 21.2 1.0 NA A:6E1301 2.9 16.5 1.0 C1A A:6E1301 2.9 20.8 1.0 CE1 A:HIS158 3.2 9.6 1.0 ND2 A:ASN160 3.2 10.6 1.0 CG A:ASN160 3.3 9.5 1.0 OD1 A:ASN160 3.3 11.5 1.0 NE2 A:HIS158 3.4 9.9 1.0 O4C A:6E1301 3.4 12.0 1.0 C3A A:6E1301 3.6 26.2 1.0 C5A A:6E1301 3.7 25.6 1.0 O A:HOH491 3.7 15.4 1.0 O A:HOH573 3.9 30.2 1.0 OA A:6E1301 4.0 24.8 1.0 CB A:ALA146 4.0 11.3 1.0 C3C A:6E1301 4.1 16.1 1.0 CB A:ASN160 4.1 9.1 1.0 C4C A:6E1301 4.1 13.2 1.0 C4A A:6E1301 4.2 31.2 1.0 NH1 A:ARG144 4.2 31.3 1.0 ND1 A:HIS158 4.5 8.6 1.0 F50 A:6E1301 4.7 30.6 1.0 CD A:ARG144 4.7 30.1 1.0 O54 A:6E1301 4.8 29.7 1.0 CD2 A:HIS158 4.8 8.9 1.0 C2C A:6E1301 4.9 16.4 1.0 CZ A:ARG144 4.9 34.4 1.0 O A:HOH466 4.9 20.9 1.0 O A:HOH412 5.0 25.2 1.0 O A:ILE145 5.0 9.5 1.0

A.-L.Noresson, O.Aurelius, C.T.Oberg, O.Engstrom, A.P.Sundin, M.Hakansson, D.Logan, H.Leffler, U.J.Nilsson. Controlling Protein:Ligand Complex Conformation Through Tuning of Arginine-Arene Interactions: Synthetic and Structural Studies with 3-Benzamido-2-Sulfo-Galactosides As Galectin-3 Ligands To Be Published.