Bromine 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:

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 9fxz). 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: 9fxz:
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:30.1 occ:0.50 BR A:V19401 0.0 30.1 0.5 C7 A:V19401 1.9 28.0 0.5 HE1 A:MET56 2.7 35.8 0.5 C6 A:V19401 2.8 24.7 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 25.2 0.5 O A:HOH550 3.2 22.4 1.0 HH A:TYR141 3.2 18.5 0.0 HE A:ARG59 3.3 24.8 1.0 CE A:MET56 3.5 35.8 0.5 O A:HOH508 3.6 23.5 1.0 HG3 A:ARG59 3.6 22.8 1.0 NE A:ARG59 3.7 24.4 1.0 SD A:MET56 3.7 40.3 0.5 HD2 A:ARG59 3.9 24.2 1.0 O A:HOH552 3.9 18.6 1.0 OH A:TYR141 3.9 18.7 1.0 HE3 A:MET56 4.0 36.1 0.5 HH21 A:ARG59 4.1 26.2 1.0 O A:HOH533 4.1 20.9 1.0 HE2 A:TYR141 4.1 17.3 1.0 HG2 A:MET56 4.1 34.6 0.5 C5 A:V19401 4.1 26.7 0.5 C9 A:V19401 4.1 30.2 0.5 CZ A:TYR141 4.1 17.5 1.0 CE2 A:TYR141 4.2 17.5 1.0 CD A:ARG59 4.2 24.6 1.0 CZ A:ARG59 4.2 25.4 1.0 HE2 A:MET56 4.3 36.8 0.5 NH2 A:ARG59 4.3 26.4 1.0 CG A:ARG59 4.3 22.5 1.0 C4 A:V19401 4.6 25.8 0.5 HG2 A:ARG59 4.8 22.9 1.0 CE1 A:TYR141 4.8 17.3 1.0 HA A:MET56 4.9 25.9 0.5 HA A:MET56 4.9 26.3 0.5 CD2 A:TYR141 4.9 18.7 1.0 H5 A:V19401 5.0 26.0 0.5 HH22 A:ARG59 5.0 26.1 1.0 H9 A:V19401 5.0 29.2 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:39.8 occ:0.70 BR B:V19401 0.0 39.8 0.7 C7 B:V19401 1.9 36.3 0.7 C6 B:V19401 2.8 37.0 0.7 H6 B:V19401 2.9 35.9 0.7 C8 B:V19401 2.9 37.3 0.7 H8 B:V19401 3.1 37.2 0.7 HE B:ARG59 3.3 33.5 1.0 O B:HOH557 3.3 27.7 1.0 O B:HOH528 3.7 30.2 1.0 SD B:MET56 3.7 55.9 1.0 NE B:ARG59 3.7 33.4 1.0 HH21 B:ARG59 3.7 33.4 1.0 HE1 B:MET56 3.8 54.5 1.0 OH B:TYR141 3.9 28.3 1.0 O B:HOH569 3.9 25.9 1.0 HG3 B:ARG59 4.0 31.0 1.0 C5 B:V19401 4.1 34.5 0.7 CZ B:TYR141 4.1 24.8 1.0 HD2 B:ARG59 4.1 33.5 1.0 O B:HOH579 4.1 29.8 1.0 NH2 B:ARG59 4.1 33.4 1.0 CZ B:ARG59 4.2 33.3 1.0 C9 B:V19401 4.2 37.6 0.7 CE B:MET56 4.3 54.0 1.0 CE1 B:TYR141 4.3 26.8 1.0 HE1 B:TYR141 4.3 25.8 1.0 CD B:ARG59 4.4 34.1 1.0 C4 B:V19401 4.6 36.7 0.7 HE3 B:MET56 4.7 54.4 1.0 CE2 B:TYR141 4.7 24.4 1.0 CG B:ARG59 4.7 30.9 1.0 HH B:TYR141 4.7 27.0 0.0 HH22 B:ARG59 4.8 33.3 1.0 HA B:MET56 4.8 33.2 1.0 H5 B:V19401 4.9 35.0 0.7 HE2 B:TYR141 4.9 24.4 1.0

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