Bromine in PDB 7ale: Crystal Structure of Human Paics in Complex with Inhibitor 69

All present enzymatic activity of Crystal Structure of Human Paics in Complex with Inhibitor 69:
4.1.1.21; 6.3.2.6;

The structure of Crystal Structure of Human Paics in Complex with Inhibitor 69, PDB code: 7ale was solved by J.Skerlova, P.Marttila, J.Unterlass, A.-S.Jemth, M.Henriksson, P.Wakchaure, M.Grube, U.Warpman Berglund, E.Homan, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.54 / 2.95
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.772, 152.44, 222.755, 90, 90, 90
R / Rfree (%)	22.5 / 26.1

The binding sites of Bromine atom in the Crystal Structure of Human Paics in Complex with Inhibitor 69 (pdb code 7ale). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Paics in Complex with Inhibitor 69, PDB code: 7ale:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Human Paics in Complex with Inhibitor 69


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Paics in Complex with Inhibitor 69 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:19.0 occ:1.00 BR1 A:RLK501 0.0 19.0 1.0 C28 A:RLK501 1.9 17.5 1.0 C18 A:RLK501 2.8 16.6 1.0 C30 A:RLK501 2.8 17.6 1.0 N19 A:RLK501 2.9 15.4 1.0 OD1 A:ASP207 3.1 20.5 1.0 CE A:LYS19 3.9 34.6 1.0 CA A:ASP207 4.0 15.8 1.0 C17 A:RLK501 4.1 17.7 1.0 C31 A:RLK501 4.1 18.0 1.0 CG A:ASP207 4.1 19.5 1.0 CG2 A:VAL21 4.1 26.5 1.0 CD2 A:LEU33 4.2 21.3 1.0 CG A:MET93 4.3 15.8 1.0 CB A:ASP207 4.3 18.0 1.0 C20 A:RLK501 4.3 14.4 1.0 SD A:MET93 4.4 15.7 1.0 N27 A:RLK501 4.5 14.4 1.0 C16 A:RLK501 4.6 18.9 1.0 N A:ASP207 4.6 15.4 1.0 CD A:LYS19 4.6 34.4 1.0 CE2 A:TYR14 4.8 28.7 1.0 CE A:MET93 4.8 15.7 1.0 C22 A:RLK501 4.8 14.4 1.0 CD2 A:TYR14 4.8 28.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Human Paics in Complex with Inhibitor 69


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Paics in Complex with Inhibitor 69 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:24.2 occ:1.00 BR1 B:RLK501 0.0 24.2 1.0 C28 B:RLK501 1.9 22.8 1.0 N19 B:RLK501 2.7 19.6 1.0 C18 B:RLK501 2.8 21.8 1.0 C30 B:RLK501 2.8 23.9 1.0 OD1 B:ASP207 3.5 14.9 1.0 CA B:ASP207 4.0 12.8 1.0 C17 B:RLK501 4.1 24.2 1.0 CE B:LYS19 4.1 41.6 1.0 C31 B:RLK501 4.1 25.7 1.0 C20 B:RLK501 4.1 18.8 1.0 CG2 B:VAL21 4.2 31.1 1.0 CD2 B:LEU33 4.2 22.0 1.0 CG B:MET93 4.3 17.0 1.0 CG B:ASP207 4.4 13.8 1.0 CB B:ASP207 4.4 13.1 1.0 SD B:MET93 4.4 15.1 1.0 N27 B:RLK501 4.5 16.1 1.0 C16 B:RLK501 4.6 27.1 1.0 N B:ASP207 4.6 12.6 1.0 C22 B:RLK501 4.7 17.1 1.0 CE B:MET93 4.8 15.3 1.0 CD B:LYS19 4.9 39.7 1.0 O21 B:RLK501 4.9 19.6 1.0 CE2 B:TYR14 4.9 31.0 1.0 CD2 B:TYR14 5.0 31.3 1.0

P.Marttila, J.Skerlova, J.Unterlass, A.-S.Jemth, M.Henriksson, P.Wakchaure, M.Grube, U.Warpman Berglund, E.Homan, P.Stenmark, T.Helleday. Cellular and Biochemical Validation of A Potent Paics Inhibitor To Be Published.