Bromine in PDB 8cgp: Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor

All present enzymatic activity of Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor:
3.4.11.3;

The structure of Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor, PDB code: 8cgp was solved by A.Mpakali, E.Stratikos, P.Giastas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.79 / 2.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.443, 119.074, 141.643, 90, 102.77, 90
R / Rfree (%)	17 / 23.1

The structure of Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor (pdb code 8cgp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor, PDB code: 8cgp:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1106 b:258.9 occ:1.00 BR18 A:UKG1106 0.0 258.9 1.0 C17 A:UKG1106 1.9 199.6 1.0 C19 A:UKG1106 3.0 153.7 1.0 C16 A:UKG1106 3.1 173.8 1.0 CE1 A:TYR549 3.4 44.7 1.0 OH A:TYR549 3.5 36.0 1.0 CZ A:TYR549 3.6 36.0 1.0 O A:PHE544 3.6 32.5 1.0 C A:PHE544 3.6 30.8 1.0 CL20 A:UKG1106 3.6 123.9 1.0 CB A:PHE544 3.7 17.0 1.0 CD2 A:TYR961 4.0 50.0 1.0 CA A:PHE544 4.0 29.1 1.0 CB A:TYR961 4.0 30.1 1.0 N A:ASP545 4.1 28.3 1.0 CD1 A:TYR549 4.1 38.3 1.0 CG A:TYR961 4.1 35.8 1.0 C15 A:UKG1106 4.3 149.7 1.0 S21 A:UKG1106 4.4 145.0 1.0 CE2 A:TYR549 4.5 33.0 1.0 CD2 A:PHE544 4.5 24.3 1.0 CG A:PHE544 4.6 23.8 1.0 CA A:ASP545 4.7 26.1 1.0 O1 A:MLT1104 4.7 77.3 1.0 CE2 A:TYR961 4.7 59.1 1.0 O A:ASP545 4.8 21.3 1.0 O3 A:MLT1104 4.9 67.5 1.0 C A:ASP545 4.9 25.3 1.0 CG A:TYR549 4.9 27.1 1.0 C3 A:MLT1104 5.0 59.0 1.0

Bromine binding site 2 out of 2 in the Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Insulin Regulated Aminopeptidase (Irap) in Complex with An Allosteric Aryl Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1107 b:159.8 occ:1.00 BR18 B:UKG1107 0.0 159.8 1.0 C17 B:UKG1107 1.9 138.2 1.0 C16 B:UKG1107 3.0 133.9 1.0 C19 B:UKG1107 3.0 122.5 1.0 CE1 B:TYR549 3.4 34.3 1.0 O B:PHE544 3.5 30.1 1.0 CZ B:TYR549 3.6 34.1 1.0 OH B:TYR549 3.6 33.5 1.0 CL20 B:UKG1107 3.7 95.6 1.0 C B:PHE544 3.8 28.4 1.0 CD1 B:TYR961 3.8 46.9 1.0 CG B:TYR961 4.0 39.4 1.0 CB B:PHE544 4.1 19.3 1.0 CD1 B:TYR549 4.2 31.5 1.0 N B:ASP545 4.2 28.4 1.0 CB B:TYR961 4.2 31.1 1.0 C15 B:UKG1107 4.2 136.5 1.0 CA B:PHE544 4.3 21.0 1.0 S21 B:UKG1107 4.4 132.2 1.0 CE1 B:TYR961 4.4 52.2 1.0 CE2 B:TYR549 4.4 33.4 1.0 O2 B:MLT1105 4.5 77.7 1.0 CA B:ASP545 4.7 27.9 1.0 CD2 B:TYR961 4.7 33.4 1.0 O B:ASP545 4.9 30.5 1.0 CG B:TYR549 4.9 24.2 1.0 C B:ASP545 4.9 23.3 1.0

A.Mpakali, I.Barla, L.Lu, K.M.Ramesh, N.Thomaidis, L.J.Stern, P.Giastas, E.Stratikos. Mechanisms of Allosteric Inhibition of Insulin-Regulated Aminopeptidase. J.Mol.Biol. 68449 2024.
ISSN: ESSN 1089-8638
PubMed: 38244767
DOI: 10.1016/J.JMB.2024.168449