Chlorine in PDB 9fxz: Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand

The structure of Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand, PDB code: 9fxz was solved by S.Van Klaveren, M.Hakansson, C.Diehl, N.J.Nilsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.01 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.71, 62.28, 84.75, 90, 90, 90
R / Rfree (%)	15.7 / 20

The structure of Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand (pdb code 9fxz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand, PDB code: 9fxz:

Chlorine binding site 1 out of 1 in the Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:28.7 occ:1.00 HZ1 A:LYS113 2.0 21.7 0.5 H A:ASP112 2.4 18.7 1.0 HZ3 A:LYS113 2.5 21.5 0.5 HB2 A:ASP112 2.6 23.6 1.0 NZ A:LYS113 2.7 20.8 0.5 HB3 A:LYS111 3.0 21.1 1.0 N A:ASP112 3.2 18.5 1.0 HB3 A:LEU110 3.2 19.6 1.0 HZ2 A:LYS113 3.3 21.6 0.5 HG2 A:LYS113 3.5 21.0 0.5 CB A:ASP112 3.5 23.7 1.0 H A:LYS111 3.5 18.6 1.0 HE2 A:LYS113 3.5 24.1 0.5 HB2 A:LEU110 3.7 19.4 1.0 CE A:LYS113 3.7 25.5 0.5 N A:LYS111 3.8 18.9 1.0 CA A:ASP112 3.8 19.4 1.0 CB A:LEU110 3.9 19.6 1.0 H A:LYS113 3.9 17.0 0.5 CB A:LYS111 3.9 21.5 1.0 CG A:ASP112 4.0 33.0 1.0 HG2 A:LYS113 4.0 17.9 0.5 OD2 A:ASP112 4.0 47.1 1.0 H A:LYS113 4.0 17.5 0.5 HD13 A:LEU110 4.1 21.1 1.0 C A:LYS111 4.1 19.1 1.0 HE2 A:LYS113 4.2 20.2 0.5 CA A:LYS111 4.2 18.6 1.0 HB3 A:ASP112 4.2 23.7 1.0 CG A:LYS113 4.3 21.0 0.5 N A:LYS113 4.4 16.6 0.5 HE3 A:LYS113 4.4 24.1 0.5 HB2 A:LYS111 4.4 21.0 1.0 N A:LYS113 4.4 17.0 0.5 C A:ASP112 4.5 19.3 1.0 C A:LEU110 4.5 17.8 1.0 CD A:LYS113 4.5 23.6 0.5 HD11 A:LEU110 4.6 21.2 1.0 HD3 A:LYS111 4.7 23.1 1.0 HA A:ASP112 4.7 19.6 1.0 CD1 A:LEU110 4.7 21.3 1.0 HG3 A:LYS113 4.8 21.0 0.5 HD3 A:LYS113 4.8 23.4 0.5 OD1 A:ASP112 4.8 35.5 1.0 CA A:LEU110 4.8 18.1 1.0 HG2 A:LYS111 4.8 22.7 1.0 CG A:LYS113 4.9 18.0 0.5 CG A:LYS111 4.9 22.8 1.0 CG A:LEU110 4.9 20.5 1.0 O A:HOH564 4.9 35.3 1.0 HD3 A:LYS113 4.9 19.3 0.5

S.Van Klaveren, M.Hassan, M.Hakansson, R.E.Johnsson, J.Larsson, Z.Jakopin, M.Anderluh, H.Leffler, T.Tomasic, U.J.Nilsson. Galectin-8N-Selective 4-Halophenylphthalazinone-Galactals Double Pi-Stack in A Unique Pocket. Acs Med.Chem.Lett. V. 15 1319 2024.
ISSN: ISSN 1948-5875
PubMed: 39140038
DOI: 10.1021/ACSMEDCHEMLETT.4C00212