Bromine in PDB 4wq2: Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound

The structure of Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound, PDB code: 4wq2 was solved by S.E.Adams, P.J.Rizkallah, D.J.Miller, M.B.Hallett, R.K.Allemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.99 / 1.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.720, 78.430, 56.300, 90.00, 91.12, 90.00
R / Rfree (%)	17 / 19.7

The structure of Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Bromine atom in the Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound (pdb code 4wq2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound, PDB code: 4wq2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:49.0 occ:1.00 BR A:3SU301 0.0 49.0 1.0 CAB A:3SU301 1.8 37.7 1.0 CAG A:3SU301 2.7 40.4 1.0 CAC A:3SU301 2.8 39.5 1.0 CG1 A:VAL128 3.2 40.8 1.0 O A:LEU124 3.8 20.3 0.5 CE2 A:PHE226 3.8 21.8 1.0 CD2 A:LEU124 3.8 18.6 0.5 O A:LEU124 3.8 20.3 0.5 CAF A:3SU301 4.0 38.5 1.0 CG A:LEU124 4.0 26.1 0.5 CAD A:3SU301 4.0 40.6 1.0 CA A:LEU124 4.2 17.9 0.5 CZ A:PHE226 4.3 22.4 1.0 CA A:LEU124 4.3 20.6 0.5 CG2 A:ILE171 4.3 22.2 1.0 CE2 A:PHE139 4.3 24.3 1.0 CB A:VAL127 4.3 28.5 1.0 CB A:LEU124 4.4 23.0 0.5 CG1 A:VAL127 4.4 29.8 1.0 CB A:LEU124 4.4 17.8 0.5 CD1 A:LEU124 4.4 30.0 0.5 C A:LEU124 4.4 19.3 0.5 C A:LEU124 4.4 20.3 0.5 N A:VAL128 4.5 25.5 1.0 CAE A:3SU301 4.5 40.7 1.0 CB A:VAL128 4.6 36.1 1.0 CZ A:PHE139 4.6 23.8 1.0 CG A:LEU124 4.7 17.1 0.5 CA A:VAL128 4.8 30.2 1.0 CD2 A:PHE226 4.9 22.4 1.0

Bromine binding site 2 out of 2 in the Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Calpain Pef(S) with (Z)-3-(6-Bromondol-3-Yl)-2-Mercaptoacrylic Acid Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:61.0 occ:1.00 BR B:3SU301 0.0 61.0 1.0 CAB B:3SU301 2.0 54.7 1.0 CAG B:3SU301 2.9 57.9 1.0 CAC B:3SU301 3.0 54.7 1.0 CG1 B:VAL128 3.3 53.2 1.0 CE2 B:PHE226 3.8 32.6 1.0 O B:LEU124 3.9 34.9 1.0 CD1 B:LEU124 4.2 37.0 1.0 CAF B:3SU301 4.2 58.8 1.0 N B:VAL128 4.3 45.6 1.0 CAD B:3SU301 4.3 56.5 1.0 CZ B:PHE226 4.3 35.8 1.0 CG B:LEU124 4.3 37.0 1.0 CA B:LEU124 4.3 33.8 1.0 CG1 B:VAL127 4.4 45.7 1.0 CB B:VAL127 4.4 47.3 1.0 CE1 B:PHE139 4.4 32.9 1.0 CG2 B:ILE171 4.5 31.3 1.0 CB B:LEU124 4.5 31.5 1.0 C B:LEU124 4.5 33.7 1.0 CB B:VAL128 4.5 50.6 1.0 CA B:VAL128 4.6 49.4 1.0 CZ B:PHE139 4.7 31.4 1.0 CAE B:3SU301 4.7 59.3 1.0 C B:VAL127 4.8 49.3 1.0 CD2 B:PHE226 4.9 34.1 1.0

S.E.Adams, E.J.Robinson, D.J.Miller, P.J.Rizkallah, M.B.Hallett, R.K.Allemann. Conformationally Restricted Calpain Inhibitors. Chem Sci V. 6 6865 2015.
ISSN: ISSN 2041-6520
PubMed: 28757975
DOI: 10.1039/C5SC01158B