Bromine in PDB 6pgr: Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide

All present enzymatic activity of Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide:
2.5.1.46;

The structure of Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide, PDB code: 6pgr was solved by M.G.Klein, G.Ambrus-Aikelin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.77 / 1.95
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.584, 104.584, 160.489, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 19.4

The binding sites of Bromine atom in the Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide (pdb code 6pgr). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide, PDB code: 6pgr:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:49.9 occ:1.00 BR1 A:8XY401 0.0 49.9 1.0 C2 A:8XY401 1.9 31.9 1.0 C10 A:8XY401 2.8 27.2 1.0 C3 A:8XY401 3.0 30.4 1.0 O A:LEU281 3.4 19.9 1.0 C A:TYR103 3.6 21.5 1.0 N A:TYR103 3.7 19.1 1.0 N A:THR104 3.7 23.6 1.0 CA A:TYR103 3.7 20.7 1.0 CG2 A:ILE280 3.8 21.6 1.0 CG2 A:THR104 3.9 25.6 1.0 N A:GLY283 3.9 30.4 1.0 C A:GLY102 4.0 18.8 1.0 CA A:GLY283 4.0 32.1 1.0 C9 A:8XY401 4.1 26.5 1.0 O A:TYR103 4.1 21.9 1.0 O A:GLY284 4.2 32.1 1.0 C4 A:8XY401 4.2 28.2 1.0 C A:GLY283 4.3 31.1 1.0 O A:GLY102 4.3 18.4 1.0 C A:LEU281 4.4 20.6 1.0 CA A:THR104 4.5 23.4 1.0 CA A:GLY102 4.6 18.4 1.0 N A:LEU281 4.6 18.6 1.0 O A:GLY283 4.7 33.3 1.0 N A:GLY284 4.7 31.1 1.0 C5 A:8XY401 4.7 26.0 1.0 CB A:THR104 4.8 24.1 1.0 C A:GLY282 4.9 27.8 1.0 O A:HOH547 4.9 43.0 1.0

Bromine binding site 2 out of 2 in the Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cocomplex Structure of Deoxyhypusine Synthase with Inhibitor 6-Bromo- N-(1H-Indol-4-Yl)-1-Benzothiophene-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:48.9 occ:1.00 BR1 B:8XY401 0.0 48.9 1.0 C2 B:8XY401 1.9 33.2 1.0 C10 B:8XY401 2.8 30.6 1.0 C3 B:8XY401 3.0 31.5 1.0 O B:LEU281 3.4 19.9 1.0 N B:TYR103 3.7 20.6 1.0 C B:TYR103 3.7 21.3 1.0 CA B:TYR103 3.7 20.8 1.0 N B:THR104 3.8 22.4 1.0 CG2 B:ILE280 3.9 23.6 1.0 CG2 B:THR104 3.9 26.1 1.0 C B:GLY102 4.0 21.3 1.0 N B:GLY283 4.0 30.1 1.0 CA B:GLY283 4.1 31.4 1.0 C9 B:8XY401 4.1 30.1 1.0 O B:TYR103 4.1 20.7 1.0 C4 B:8XY401 4.2 30.2 1.0 O B:GLY284 4.3 31.7 1.0 O B:GLY102 4.3 20.7 1.0 C B:LEU281 4.3 20.7 1.0 C B:GLY283 4.3 31.8 1.0 N B:LEU281 4.5 20.3 1.0 CA B:THR104 4.6 22.7 1.0 CA B:GLY102 4.6 21.1 1.0 O B:GLY283 4.7 34.5 1.0 C5 B:8XY401 4.7 28.3 1.0 N B:GLY284 4.8 31.8 1.0 CB B:THR104 4.8 24.3 1.0 C B:GLY282 4.8 27.7 1.0

Y.Tanaka, O.Kurasawa, A.Yokota, M.G.Klein, K.Ono, B.Saito, S.Matsumoto, M.Okaniwa, G.Ambrus-Aikelin, D.Morishita, S.Kitazawa, N.Uchiyama, K.Ogawa, H.Kimura, S.Imamura. Discovery of Novel Allosteric Inhibitors of Deoxyhypusine Synthase. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32142284
DOI: 10.1021/ACS.JMEDCHEM.9B01979