Chlorine in PDB 8ojp: Human Galectin 1 in Complex with Inhibitor

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

Resolution Low / High (Å)	52.78 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.35, 61.96, 100.73, 90, 90, 90
R / Rfree (%)	16.8 / 20.6

The structure of Human Galectin 1 in Complex with Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

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

Chlorine binding site 1 out of 4 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:34.8 occ:1.00 CL1 A:VPZ201 0.0 34.8 1.0 C11 A:VPZ201 1.8 27.8 1.0 C12 A:VPZ201 2.7 27.9 1.0 C10 A:VPZ201 2.7 24.6 1.0 H10 A:VPZ201 2.8 24.5 1.0 F A:VPZ201 2.9 30.7 1.0 HD22 A:ASN61 2.9 21.7 1.0 HB3 A:TRP68 3.0 21.6 1.0 O A:GLY69 3.1 22.7 1.0 HB2 A:TRP68 3.3 22.5 1.0 HG3 A:GLU71 3.4 25.8 1.0 HD21 A:ASN61 3.4 21.4 1.0 O A:HOH407 3.5 61.1 1.0 ND2 A:ASN61 3.5 21.8 1.0 CB A:TRP68 3.6 22.0 1.0 C13 A:VPZ201 4.0 29.1 1.0 C9 A:VPZ201 4.0 23.1 1.0 O3 A:VPZ201 4.0 21.2 1.0 CG A:GLU71 4.2 25.9 1.0 O A:HOH379 4.2 41.6 1.0 O A:HOH390 4.3 30.1 1.0 HG2 A:GLU71 4.3 25.2 1.0 C A:GLY69 4.4 22.2 1.0 OE2 A:GLU71 4.4 24.6 1.0 CG A:TRP68 4.4 21.9 1.0 CD A:GLU71 4.5 26.7 1.0 HA A:THR70 4.5 22.5 0.5 C14 A:VPZ201 4.5 26.2 1.0 H A:GLU71 4.5 21.6 1.0 C A:TRP68 4.6 21.2 1.0 HA A:THR70 4.6 22.0 0.5 O A:TRP68 4.6 22.5 1.0 CA A:TRP68 4.7 22.0 1.0 CG A:ASN61 4.8 19.9 1.0 HD1 A:TRP68 4.8 24.1 1.0 CD1 A:TRP68 4.9 23.9 1.0 N A:GLY69 4.9 20.6 1.0

Chlorine binding site 2 out of 4 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.9 occ:1.00 CL A:VPZ201 0.0 37.9 1.0 C13 A:VPZ201 1.8 29.1 1.0 C12 A:VPZ201 2.7 27.9 1.0 C14 A:VPZ201 2.8 26.2 1.0 H14 A:VPZ201 2.9 26.7 1.0 F A:VPZ201 2.9 30.7 1.0 O A:HOH343 3.4 44.0 1.0 O A:HOH402 3.5 48.1 1.0 C11 A:VPZ201 4.0 27.8 1.0 C9 A:VPZ201 4.0 23.1 1.0 O A:HOH324 4.1 24.5 1.0 OE1 A:GLU71 4.4 28.6 1.0 C10 A:VPZ201 4.5 24.6 1.0 OE2 A:GLU71 4.6 24.6 1.0 O A:HOH339 4.6 39.8 1.0 CD A:GLU71 4.8 26.7 1.0

Chlorine binding site 3 out of 4 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:37.0 occ:1.00 CL1 B:VPZ500 0.0 37.0 1.0 C11 B:VPZ500 1.7 29.5 1.0 C12 B:VPZ500 2.6 30.0 1.0 C10 B:VPZ500 2.7 26.1 1.0 F B:VPZ500 2.9 35.6 1.0 H10 B:VPZ500 2.9 25.9 1.0 HB3 B:TRP68 3.0 24.1 1.0 HD22 B:ASN61 3.0 24.4 1.0 O B:GLY69 3.1 26.5 1.0 HB2 B:TRP68 3.3 24.5 1.0 O B:HOH689 3.3 63.5 1.0 HG3 B:GLU71 3.4 33.6 1.0 HD21 B:ASN61 3.5 23.6 1.0 ND2 B:ASN61 3.6 23.7 1.0 CB B:TRP68 3.6 23.6 1.0 C13 B:VPZ500 3.9 29.7 1.0 C9 B:VPZ500 4.0 24.6 1.0 O3 B:VPZ500 4.2 23.8 1.0 O B:HOH661 4.2 35.1 1.0 CG B:GLU71 4.3 34.6 1.0 C B:GLY69 4.3 28.7 1.0 O B:HOH664 4.4 46.0 1.0 CG B:TRP68 4.4 24.0 1.0 C14 B:VPZ500 4.4 26.9 1.0 H B:GLU71 4.5 29.9 1.0 O B:TRP68 4.5 26.4 1.0 HG2 B:GLU71 4.5 33.0 1.0 CD B:GLU71 4.5 33.5 1.0 OE2 B:GLU71 4.5 31.3 1.0 C B:TRP68 4.5 25.8 1.0 HA B:THR70 4.6 30.5 1.0 CA B:TRP68 4.7 25.0 1.0 HD1 B:TRP68 4.8 25.6 1.0 CG B:ASN61 4.8 24.2 1.0 N B:GLY69 4.9 24.1 1.0 CD1 B:TRP68 4.9 25.2 1.0 O B:HOH634 5.0 55.4 1.0

Chlorine binding site 4 out of 4 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:41.4 occ:1.00 CL B:VPZ500 0.0 41.4 1.0 C13 B:VPZ500 1.8 29.7 1.0 C12 B:VPZ500 2.7 30.0 1.0 C14 B:VPZ500 2.7 26.9 1.0 H14 B:VPZ500 2.9 27.4 1.0 F B:VPZ500 2.9 35.6 1.0 O B:HOH693 3.5 48.5 1.0 C11 B:VPZ500 3.9 29.5 1.0 C9 B:VPZ500 4.0 24.6 1.0 O B:HOH613 4.1 27.1 1.0 OE1 B:GLU71 4.5 37.9 1.0 C10 B:VPZ500 4.5 26.1 1.0 O B:HOH634 4.6 55.4 1.0 OE2 B:GLU71 4.6 31.3 1.0 CD B:GLU71 4.8 33.5 1.0

F.R.Zetterberg, C.Diehl, M.Hakansson, B.Kahl-Knutson, H.Leffler, U.J.Nilsson, K.Peterson, J.A.Roper, R.J.Slack. Discovery of Selective and Orally Available Galectin-1 Inhibitors. J.Med.Chem. V. 66 16980 2023.
ISSN: ISSN 0022-2623
PubMed: 38059452
DOI: 10.1021/ACS.JMEDCHEM.3C01787