Chlorine in PDB 8r74: Galectin-1 in Complex with Thiogalactoside Derivative

The structure of Galectin-1 in Complex with Thiogalactoside Derivative, PDB code: 8r74 was solved by M.Hakansson, C.Diehl, K.Peterson, F.Zetterberg, U.Nilsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.72 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.139, 62.352, 98.016, 90, 90, 90
R / Rfree (%)	17.5 / 21.9

The binding sites of Chlorine atom in the Galectin-1 in Complex with Thiogalactoside Derivative (pdb code 8r74). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Galectin-1 in Complex with Thiogalactoside Derivative, PDB code: 8r74:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Galectin-1 in Complex with Thiogalactoside Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-1 in Complex with Thiogalactoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:37.5 occ:1.00 CL1 A:YBC501 0.0 37.5 1.0 C9 A:YBC501 1.8 30.4 1.0 C10 A:YBC501 2.7 30.1 1.0 C8 A:YBC501 2.8 29.0 1.0 H10 A:YBC501 2.9 31.0 1.0 CL A:YBC501 3.2 27.9 1.0 O A:HOH659 3.3 38.1 1.0 O A:HOH683 3.5 32.6 1.0 HG3 A:GLU71 3.7 25.4 1.0 C11 A:YBC501 4.0 29.6 1.0 OE1 A:GLU71 4.0 29.8 1.0 O A:HOH726 4.1 47.2 1.0 C13 A:YBC501 4.1 28.2 1.0 O A:HOH628 4.1 44.4 1.0 CD A:GLU71 4.2 26.8 1.0 CG A:GLU71 4.4 25.1 1.0 C12 A:YBC501 4.5 28.7 1.0 OE2 A:GLU71 4.6 26.4 1.0 H11 A:YBC501 4.9 30.3 1.0 H A:GLU71 4.9 24.7 1.0 H13 A:YBC501 5.0 27.5 1.0

Chlorine binding site 2 out of 4 in the Galectin-1 in Complex with Thiogalactoside Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Galectin-1 in Complex with Thiogalactoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:27.9 occ:1.00 CL A:YBC501 0.0 27.9 1.0 C8 A:YBC501 1.8 29.0 1.0 C13 A:YBC501 2.7 28.2 1.0 C9 A:YBC501 2.8 30.4 1.0 H13 A:YBC501 2.9 27.5 1.0 HD22 A:ASN61 2.9 24.4 1.0 O A:GLY69 3.1 24.4 1.0 CL1 A:YBC501 3.2 37.5 1.0 HB3 A:TRP68 3.2 25.3 1.0 HG3 A:GLU71 3.3 25.4 1.0 HB2 A:TRP68 3.4 26.6 1.0 HD21 A:ASN61 3.5 23.9 1.0 ND2 A:ASN61 3.6 24.0 1.0 O A:HOH685 3.6 25.4 0.5 CB A:TRP68 3.8 25.7 1.0 O A:HOH726 3.9 47.2 1.0 HG2 A:GLU71 4.0 24.3 1.0 C12 A:YBC501 4.0 28.7 1.0 CG A:GLU71 4.0 25.1 1.0 O A:HOH683 4.0 32.6 1.0 C10 A:YBC501 4.1 30.1 1.0 O3 A:YBC501 4.2 23.7 1.0 HA A:THR70 4.3 25.2 0.5 C A:GLY69 4.4 24.9 1.0 H A:GLU71 4.4 24.7 1.0 HA A:THR70 4.4 24.8 0.5 HO3 A:YBC501 4.5 30.0 0.0 CD A:GLU71 4.5 26.8 1.0 C11 A:YBC501 4.5 29.6 1.0 CG A:TRP68 4.5 26.1 1.0 OE2 A:GLU71 4.6 26.4 1.0 C A:TRP68 4.7 25.3 1.0 HD1 A:TRP68 4.8 27.8 1.0 CG A:ASN61 4.8 23.4 1.0 O A:TRP68 4.8 27.1 1.0 N A:GLU71 4.8 24.3 1.0 CA A:TRP68 4.9 25.8 1.0 H10 A:YBC501 4.9 31.0 1.0 CD1 A:TRP68 5.0 26.8 1.0

Chlorine binding site 3 out of 4 in the Galectin-1 in Complex with Thiogalactoside Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Galectin-1 in Complex with Thiogalactoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:39.3 occ:1.00 CL1 B:YBC501 0.0 39.3 1.0 C9 B:YBC501 1.8 31.1 1.0 C10 B:YBC501 2.7 30.8 1.0 C8 B:YBC501 2.8 29.7 1.0 H10 B:YBC501 2.8 31.4 1.0 CL B:YBC501 3.2 30.3 1.0 O B:HOH627 3.6 42.4 1.0 O B:HOH680 3.7 49.3 1.0 O B:HOH649 3.8 38.2 1.0 C11 B:YBC501 3.9 28.9 1.0 HG3 B:GLU71 4.0 31.5 1.0 OE1 B:GLU71 4.0 34.3 1.0 C13 B:YBC501 4.0 27.3 1.0 CD B:GLU71 4.1 33.0 1.0 O B:HOH632 4.3 46.7 1.0 C12 B:YBC501 4.5 28.5 1.0 OE2 B:GLU71 4.5 31.6 1.0 CG B:GLU71 4.6 31.4 1.0 H11 B:YBC501 4.8 29.7 1.0 H13 B:YBC501 4.9 27.3 1.0 H B:GLU71 5.0 31.7 1.0

Chlorine binding site 4 out of 4 in the Galectin-1 in Complex with Thiogalactoside Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Galectin-1 in Complex with Thiogalactoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:30.3 occ:1.00 CL B:YBC501 0.0 30.3 1.0 C8 B:YBC501 1.8 29.7 1.0 C13 B:YBC501 2.7 27.3 1.0 C9 B:YBC501 2.8 31.1 1.0 H13 B:YBC501 2.9 27.3 1.0 HD22 B:ASN61 3.0 27.6 1.0 O B:GLY69 3.2 30.4 1.0 CL1 B:YBC501 3.2 39.3 1.0 HB3 B:TRP68 3.2 27.6 1.0 HG3 B:GLU71 3.3 31.5 1.0 HB2 B:TRP68 3.4 28.1 1.0 HD21 B:ASN61 3.5 26.9 1.0 ND2 B:ASN61 3.6 27.4 1.0 O B:HOH680 3.6 49.3 1.0 CB B:TRP68 3.8 27.8 1.0 O B:HOH663 3.8 49.0 1.0 C12 B:YBC501 4.0 28.5 1.0 C10 B:YBC501 4.0 30.8 1.0 CG B:GLU71 4.2 31.4 1.0 O3 B:YBC501 4.2 27.7 1.0 O B:HOH649 4.3 38.2 1.0 C B:GLY69 4.4 30.9 1.0 HG2 B:GLU71 4.4 31.0 1.0 H B:GLU71 4.4 31.7 1.0 CD B:GLU71 4.5 33.0 1.0 HO3 B:YBC501 4.5 30.0 0.0 C11 B:YBC501 4.5 28.9 1.0 OE2 B:GLU71 4.5 31.6 1.0 CG B:TRP68 4.6 27.7 1.0 HA B:THR70 4.6 32.8 1.0 C B:TRP68 4.7 28.8 1.0 O B:TRP68 4.7 28.6 1.0 CG B:ASN61 4.9 26.8 1.0 CA B:TRP68 4.9 27.4 1.0 N B:GLU71 4.9 31.4 1.0 H10 B:YBC501 4.9 31.4 1.0 HD1 B:TRP68 4.9 28.7 1.0 N B:GLY69 4.9 28.9 1.0

F.R.Zetterberg, K.Peterson, U.J.Nilsson, K.Andreasson Dahlgren, C.Diehl, I.Holyer, M.Hakansson, A.Khabut, B.Kahl-Knutson, H.Leffler, A.C.Mackinnon, J.A.Roper, R.J.Slack, R.Zarrizi, A.Pedersen. Discovery of the Selective and Orally Available Galectin-1 Inhibitor GB1908 As A Potential Treatment For Lung Cancer. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38804039
DOI: 10.1021/ACS.JMEDCHEM.4C00485