Bromine in PDB 8cm8: 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: 8cm8 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)	50.19 / 1.22
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 (%)	16.9 / 21.4

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:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand (pdb code 8cm8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Galectin-8 N-Terminal Carbohydrate Recognition Domain in Complex with 4-(Bromophenyl)Phthalazinone D-Galactal Ligand, PDB code: 8cm8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 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 Bromine with other atoms in the Br 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:Br401 b:31.1 occ:0.50 BR A:V19401 0.0 31.1 0.5 C7 A:V19401 1.8 27.4 0.5 HE3 A:MET56 2.7 39.4 0.5 C6 A:V19401 2.8 25.0 0.5 C8 A:V19401 2.8 29.2 0.5 H8 A:V19401 2.9 29.3 0.5 H6 A:V19401 2.9 25.1 0.5 O A:HOH553 3.2 22.4 1.0 HE A:ARG59 3.4 25.0 1.0 CE A:MET56 3.5 39.4 0.5 O A:HOH507 3.6 23.4 1.0 HG3 A:ARG59 3.6 23.1 1.0 NE A:ARG59 3.7 24.7 1.0 SD A:MET56 3.7 42.4 0.5 HD2 A:ARG59 3.9 24.1 1.0 OH A:TYR141 3.9 19.0 1.0 O A:HOH551 4.0 18.9 1.0 HE2 A:MET56 4.0 39.6 0.5 HE2 A:TYR141 4.1 17.8 1.0 HG2 A:MET56 4.1 36.4 0.5 O A:HOH533 4.1 21.0 1.0 C5 A:V19401 4.1 26.2 0.5 C9 A:V19401 4.1 29.8 0.5 CZ A:TYR141 4.1 17.6 1.0 HH22 A:ARG59 4.2 27.6 1.0 CD A:ARG59 4.2 24.2 1.0 CE2 A:TYR141 4.2 18.1 1.0 CZ A:ARG59 4.2 25.8 1.0 HE1 A:MET56 4.2 40.4 0.5 HH A:TYR141 4.2 18.3 1.0 NH2 A:ARG59 4.3 28.1 1.0 CG A:ARG59 4.3 22.8 1.0 C4 A:V19401 4.6 25.6 0.5 HG2 A:ARG59 4.8 23.1 1.0 CE1 A:TYR141 4.8 17.5 1.0 HA A:MET56 4.9 26.5 0.5 HH21 A:ARG59 4.9 27.6 1.0 HA A:MET56 4.9 27.2 0.5 CD2 A:TYR141 4.9 18.6 1.0 H5 A:V19401 5.0 25.8 0.5 H9 A:V19401 5.0 29.0 0.5 CG A:MET56 5.0 36.6 0.5

Bromine binding site 2 out of 2 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 Bromine with other atoms in the Br binding site number 2 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 B:Br401 b:40.0 occ:0.70 BR B:V19401 0.0 40.0 0.7 C7 B:V19401 1.9 35.1 0.7 C6 B:V19401 2.8 35.8 0.7 H6 B:V19401 2.8 34.4 0.7 C8 B:V19401 2.9 35.4 0.7 H8 B:V19401 3.1 35.2 0.7 HE B:ARG59 3.3 33.4 1.0 O B:HOH553 3.4 27.3 1.0 O B:HOH530 3.7 29.8 1.0 HH22 B:ARG59 3.7 32.5 1.0 SD B:MET56 3.7 56.7 1.0 NE B:ARG59 3.7 33.6 1.0 HE3 B:MET56 3.7 54.2 1.0 HH B:TYR141 3.9 25.6 1.0 OH B:TYR141 3.9 27.5 1.0 O B:HOH572 3.9 25.8 1.0 HG3 B:ARG59 4.1 30.8 1.0 C5 B:V19401 4.1 31.6 0.7 CZ B:TYR141 4.1 24.2 1.0 O B:HOH577 4.1 28.9 1.0 NH2 B:ARG59 4.1 32.4 1.0 HD2 B:ARG59 4.1 33.6 1.0 CZ B:ARG59 4.2 32.2 1.0 C9 B:V19401 4.2 35.2 0.7 CE B:MET56 4.2 53.5 1.0 CE1 B:TYR141 4.3 26.5 1.0 HE1 B:TYR141 4.3 25.4 1.0 CD B:ARG59 4.4 34.5 1.0 HE2 B:MET56 4.5 54.1 1.0 C4 B:V19401 4.6 34.1 0.7 CE2 B:TYR141 4.7 23.4 1.0 CG B:ARG59 4.7 30.7 1.0 HH21 B:ARG59 4.8 32.4 1.0 HA B:MET56 4.8 32.4 1.0 H5 B:V19401 4.9 32.5 0.7 HE2 B:TYR141 4.9 23.7 1.0

S.Van Klaveren, N.J.Nilsson. Halogenated Galactal-Phenylphthalazinone Hybrids As Highly Selective Galectin-8N Ligands To Be Published.