Chlorine in PDB 8rib: N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose

The structure of N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose, PDB code: 8rib was solved by V.Napolitano, J.Janna Olmos, G.M.Popowicz, G.Dubin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.08 / 1.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	56.009, 45.742, 52.616, 90, 118.87, 90
R / Rfree (%)	12.6 / 16.2

The structure of N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose also contains other interesting chemical elements:

Sodium

(Na)

5 atoms

The binding sites of Chlorine atom in the N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose (pdb code 8rib). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose, PDB code: 8rib:

Chlorine binding site 1 out of 1 in the N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of N-Terminal Domain of Trypanosoma Brucei PEX14 in Complex with A Pyrazolo-Pyrazolo[4,3-C]Pyridin-3-Yl Compound Showing A Novel Binding Pose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl109 b:13.7 occ:1.00 H B:SER29 2.4 12.1 1.0 H A:THR57 2.4 12.5 1.0 HA A:LYS56 2.7 13.9 1.0 HB3 B:SER29 2.9 14.6 1.0 OG B:SER29 3.1 15.2 1.0 O A:HOH244 3.1 19.9 1.0 HG23 A:THR57 3.1 14.7 1.0 HB3 B:PRO27 3.2 13.4 1.0 HG B:SER29 3.2 30.0 0.0 N A:THR57 3.2 12.5 1.0 N B:SER29 3.3 11.8 1.0 HB B:THR28 3.3 13.2 1.0 HB2 A:GLU60 3.3 17.0 1.0 HG2 A:GLU60 3.4 20.5 1.0 CB B:SER29 3.4 14.1 1.0 HD3 A:LYS56 3.4 13.2 1.0 HB3 A:LYS56 3.5 13.4 1.0 CA A:LYS56 3.5 13.4 1.0 H B:THR28 3.7 11.1 1.0 HB3 A:GLU60 3.7 16.3 1.0 HB2 B:PRO27 3.7 12.7 1.0 HD2 A:LYS56 3.7 12.9 1.0 CB A:GLU60 3.8 16.4 1.0 CB B:PRO27 3.9 13.1 1.0 C A:LYS56 3.9 13.6 1.0 N B:THR28 3.9 10.9 1.0 CA B:SER29 3.9 13.6 1.0 CB A:LYS56 4.0 13.2 1.0 OG1 A:THR57 4.0 14.7 1.0 CD A:LYS56 4.0 12.2 1.0 CG A:GLU60 4.0 20.3 1.0 CG2 A:THR57 4.1 15.2 1.0 O A:HOH224 4.1 33.9 1.0 CB B:THR28 4.2 12.5 1.0 C B:THR28 4.3 11.3 1.0 HB2 B:SER29 4.3 14.7 1.0 HG1 A:THR57 4.3 30.0 0.0 CA B:THR28 4.3 11.6 1.0 CB A:THR57 4.3 14.4 1.0 CA A:THR57 4.4 12.7 1.0 C B:PRO27 4.4 10.5 1.0 HA B:SER29 4.4 13.3 1.0 O A:PRO55 4.5 12.5 1.0 HG22 A:THR57 4.5 16.1 1.0 H B:SER30 4.6 12.1 1.0 CD A:GLU60 4.6 30.8 1.0 CG A:LYS56 4.6 12.5 1.0 CA B:PRO27 4.6 11.3 1.0 HG21 A:THR57 4.7 15.7 1.0 OE2 A:GLU60 4.7 36.9 1.0 N A:LYS56 4.7 12.7 1.0 HA B:PRO27 4.7 11.6 1.0 HB2 A:LYS56 4.8 13.0 1.0 HG3 A:GLU60 4.8 20.0 1.0 OG1 B:THR28 4.9 13.1 1.0 O B:HOH221 5.0 24.1 1.0 O A:THR57 5.0 13.3 1.0

F.Menezes, V.Napolitano, T.Frohlich, S.Rioton, J.D.Janna Olmos, G.Dubin, G.M.Popowicz. Quantum Chemistry in A Pocket To Be Published.