Bromine in PDB 4wq3: Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound

The structure of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound, PDB code: 4wq3 was solved by S.E.Adams, E.J.Robinson, 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)	39.65 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.560, 79.310, 57.020, 90.00, 91.47, 90.00
R / Rfree (%)	17.8 / 21.5

The structure of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic 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 (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound (pdb code 4wq3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound, PDB code: 4wq3:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic 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 (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:31.2 occ:0.50 BR A:3SU305 0.0 31.2 0.5 BR A:3SU305 1.0 81.1 0.5 CAB A:3SU305 2.0 37.6 0.5 CAB A:3SU305 2.7 76.9 0.5 CAC A:3SU305 2.9 38.7 0.5 CAG A:3SU305 3.0 39.6 0.5 CAC A:3SU305 3.4 74.4 0.5 O A:LEU104 3.8 34.6 1.0 C A:LEU104 3.8 32.3 1.0 CB A:LEU104 3.8 36.9 1.0 CAG A:3SU305 3.8 77.2 0.5 CE2 A:PHE164 3.9 25.5 1.0 CZ A:PHE164 4.0 24.8 1.0 N A:PHE105 4.0 30.7 1.0 CG A:LEU108 4.2 44.0 1.0 CAF A:3SU305 4.2 43.5 0.5 CAD A:3SU305 4.2 40.2 0.5 CB A:LEU108 4.3 37.4 1.0 O A:HOH461 4.3 39.7 1.0 CA A:LEU104 4.4 34.7 1.0 CA A:PHE105 4.4 28.6 1.0 CG1 A:ILE123 4.5 33.0 1.0 CD1 A:LEU108 4.6 41.2 1.0 CG A:LEU104 4.6 39.2 1.0 CAE A:3SU305 4.7 42.6 0.5 CAD A:3SU305 4.8 73.4 0.5 CH2 A:TRP168 4.9 35.4 1.0 CD1 A:ILE123 4.9 37.2 1.0 CZ3 A:TRP168 5.0 36.5 1.0 CE1 A:PHE101 5.0 33.7 1.0

Bromine binding site 2 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic 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 (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br305 b:81.1 occ:0.50 BR A:3SU305 0.0 81.1 0.5 BR A:3SU305 1.0 31.2 0.5 CAB A:3SU305 1.4 37.6 0.5 CAB A:3SU305 1.9 76.9 0.5 CAG A:3SU305 2.0 39.6 0.5 CAC A:3SU305 2.8 38.7 0.5 CAG A:3SU305 2.9 77.2 0.5 CAC A:3SU305 2.9 74.4 0.5 CB A:LEU104 3.3 36.9 1.0 CAF A:3SU305 3.4 43.5 0.5 CAD A:3SU305 3.9 40.2 0.5 C A:LEU104 3.9 32.3 1.0 N A:PHE105 4.0 30.7 1.0 CAE A:3SU305 4.1 42.6 0.5 CG A:LEU104 4.1 39.2 1.0 CAF A:3SU305 4.1 73.0 0.5 O A:LEU104 4.2 34.6 1.0 CA A:LEU104 4.2 34.7 1.0 CAD A:3SU305 4.2 73.4 0.5 CE2 A:PHE164 4.2 25.5 1.0 CE1 A:PHE101 4.3 33.7 1.0 CZ A:PHE164 4.4 24.8 1.0 NAA A:3SU305 4.5 46.2 0.5 CD1 A:PHE101 4.6 34.2 1.0 CZ2 A:TRP168 4.6 37.4 1.0 CAE A:3SU305 4.7 72.4 0.5 CA A:PHE105 4.7 28.6 1.0 CD2 A:LEU104 4.7 43.0 1.0 O A:HOH461 4.7 39.7 1.0 CH2 A:TRP168 4.8 35.4 1.0 CE2 A:TRP168 4.8 35.6 1.0 O A:PHE101 5.0 30.4 1.0

Bromine binding site 3 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:27.0 occ:0.50 BR A:3SU306 0.0 27.0 0.5 BR A:3SU306 0.4 42.9 0.5 CAB A:3SU306 1.9 28.5 0.5 CAB A:3SU306 1.9 42.5 0.5 CAG A:3SU306 2.7 43.8 0.5 CAC A:3SU306 2.8 26.5 0.5 CAG A:3SU306 2.9 28.4 0.5 CAC A:3SU306 3.0 39.4 0.5 O A:LEU124 3.7 26.9 1.0 CB A:VAL128 3.8 29.0 1.0 CE2 A:PHE226 3.9 25.9 1.0 N A:VAL128 4.0 28.1 1.0 CAF A:3SU306 4.0 44.1 0.5 CD2 A:LEU124 4.0 28.5 1.0 CAD A:3SU306 4.1 27.2 0.5 CAF A:3SU306 4.1 28.5 0.5 CA A:VAL128 4.1 29.4 1.0 CE1 A:PHE139 4.2 23.7 1.0 CAD A:3SU306 4.2 40.9 0.5 CG1 A:VAL127 4.3 36.5 1.0 CA A:LEU124 4.3 29.0 1.0 CB A:VAL127 4.3 32.3 1.0 CG2 A:VAL128 4.4 31.6 1.0 C A:LEU124 4.4 27.9 1.0 CB A:LEU124 4.4 26.5 1.0 CZ A:PHE139 4.4 23.7 1.0 CAE A:3SU306 4.6 28.6 0.5 C A:VAL127 4.6 31.2 1.0 CZ A:PHE226 4.6 25.1 1.0 CAE A:3SU306 4.6 44.6 0.5 CD2 A:PHE226 4.8 23.3 1.0 CG2 A:ILE171 4.8 26.3 1.0 CG A:LEU124 4.8 26.8 1.0 CG1 A:VAL128 4.9 29.5 1.0

Bromine binding site 4 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br306 b:42.9 occ:0.50 BR A:3SU306 0.0 42.9 0.5 BR A:3SU306 0.4 27.0 0.5 CAB A:3SU306 1.9 28.5 0.5 CAB A:3SU306 1.9 42.5 0.5 CAC A:3SU306 2.7 26.5 0.5 CAG A:3SU306 2.8 43.8 0.5 CAC A:3SU306 2.9 39.4 0.5 CAG A:3SU306 2.9 28.4 0.5 CE2 A:PHE226 3.7 25.9 1.0 CD2 A:LEU124 3.9 28.5 1.0 O A:LEU124 3.9 26.9 1.0 CAD A:3SU306 4.0 27.2 0.5 CB A:VAL128 4.1 29.0 1.0 CAF A:3SU306 4.1 44.1 0.5 CE1 A:PHE139 4.1 23.7 1.0 CAF A:3SU306 4.1 28.5 0.5 CAD A:3SU306 4.2 40.9 0.5 CZ A:PHE139 4.3 23.7 1.0 N A:VAL128 4.4 28.1 1.0 CA A:LEU124 4.4 29.0 1.0 CB A:LEU124 4.4 26.5 1.0 CZ A:PHE226 4.4 25.1 1.0 CA A:VAL128 4.5 29.4 1.0 CG2 A:ILE171 4.5 26.3 1.0 CG1 A:VAL127 4.5 36.5 1.0 CAE A:3SU306 4.6 28.6 0.5 C A:LEU124 4.6 27.9 1.0 CB A:VAL127 4.6 32.3 1.0 CG2 A:VAL128 4.6 31.6 1.0 CAE A:3SU306 4.6 44.6 0.5 CG A:LEU124 4.7 26.8 1.0 CD2 A:PHE226 4.7 23.3 1.0 C A:VAL127 4.9 31.2 1.0

Bromine binding site 5 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br305 b:38.8 occ:0.50 BR B:3SU305 0.0 38.8 0.5 CAB B:3SU305 1.8 35.8 0.5 CAG B:3SU305 2.6 37.1 0.5 CAC B:3SU305 2.8 34.4 0.5 NH1 B:ARG130 3.3 68.6 1.0 CD1 B:ILE123 3.9 26.9 1.0 CAF B:3SU305 3.9 35.5 0.5 NH2 B:ARG130 4.0 63.3 1.0 CE B:LYS126 4.1 47.6 1.0 CAD B:3SU305 4.1 34.3 0.5 CZ B:ARG130 4.1 65.4 1.0 CG2 B:VAL127 4.1 24.8 1.0 CD B:LYS126 4.1 39.2 1.0 CAE B:3SU305 4.5 35.0 0.5 CG B:LYS126 4.6 33.9 1.0 O B:HOH461 4.6 54.0 1.0 NAA B:3SU305 4.7 80.8 0.5 NZ B:LYS126 4.7 53.0 1.0

Bromine binding site 6 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br305 b:64.4 occ:0.50 BR B:3SU305 0.0 64.4 0.5 CAB B:3SU305 1.8 72.5 0.5 NAA B:3SU305 2.4 36.7 0.5 CAC B:3SU305 2.8 73.3 0.5 CAG B:3SU305 2.8 75.5 0.5 CAK B:3SU305 2.9 35.9 0.5 O B:HOH461 3.0 54.0 1.0 NE2 B:HIS131 3.1 25.0 1.0 CAF B:3SU305 3.7 35.5 0.5 CE1 B:HIS131 3.7 26.4 1.0 CAJ B:3SU306 4.1 32.7 0.5 CAI B:3SU306 4.1 29.5 0.5 CAD B:3SU305 4.1 76.8 0.5 CAF B:3SU305 4.1 78.8 0.5 CAH B:3SU305 4.2 35.1 0.5 CG1 B:VAL127 4.2 26.3 1.0 CD2 B:HIS131 4.3 23.1 1.0 CAL B:3SU306 4.3 35.3 0.5 SAP B:3SU305 4.4 40.4 0.5 CAG B:3SU305 4.4 37.1 0.5 OAM B:3SU306 4.4 35.9 0.5 CAI B:3SU306 4.4 57.9 0.5 CAH B:3SU306 4.4 26.6 0.5 CAE B:3SU305 4.5 78.5 0.5 CAE B:3SU305 4.6 35.0 0.5 CAJ B:3SU306 4.7 64.3 0.5 CAH B:3SU306 4.7 50.7 0.5 CAD B:3SU306 4.7 46.3 0.5 CAE B:3SU306 4.8 48.2 0.5 CAE B:3SU306 4.8 25.3 0.5 SAP B:3SU306 5.0 36.1 0.5 ND1 B:HIS131 5.0 24.7 1.0 CAD B:3SU306 5.0 25.6 0.5

Bromine binding site 7 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br306 b:24.3 occ:0.50 BR B:3SU306 0.0 24.3 0.5 BR B:3SU306 0.5 43.6 0.5 CAB B:3SU306 1.9 24.1 0.5 CAB B:3SU306 2.4 43.9 0.5 CG1 B:VAL128 2.8 23.1 0.5 CAC B:3SU306 2.9 25.2 0.5 CAG B:3SU306 2.9 23.8 0.5 CAG B:3SU306 3.2 44.4 0.5 CAC B:3SU306 3.4 45.9 0.5 O B:LEU124 3.5 16.5 1.0 CE2 B:PHE226 3.8 21.2 1.0 CD2 B:LEU124 3.9 19.8 1.0 CB B:VAL128 4.0 20.9 0.5 N B:VAL128 4.1 21.0 0.5 N B:VAL128 4.1 20.3 0.5 CA B:LEU124 4.1 16.7 1.0 CB B:VAL128 4.1 22.6 0.5 CB B:VAL127 4.2 22.1 1.0 CAF B:3SU306 4.2 24.2 0.5 CE1 B:PHE139 4.2 17.7 1.0 C B:LEU124 4.2 17.2 1.0 CAD B:3SU306 4.2 25.6 0.5 CB B:LEU124 4.2 15.1 1.0 CA B:VAL128 4.3 22.3 0.5 CG1 B:VAL127 4.4 26.3 1.0 CZ B:PHE226 4.4 20.3 1.0 CA B:VAL128 4.4 23.7 0.5 CG2 B:VAL128 4.5 19.9 0.5 CZ B:PHE139 4.5 18.4 1.0 CAF B:3SU306 4.5 44.7 0.5 CG2 B:ILE171 4.7 17.5 1.0 CAE B:3SU306 4.7 25.3 0.5 C B:VAL127 4.7 20.8 1.0 CAD B:3SU306 4.7 46.3 0.5 CG B:LEU124 4.8 16.3 1.0 CD2 B:PHE226 4.8 19.0 1.0 CG2 B:VAL128 4.8 23.6 0.5 CA B:VAL127 5.0 20.6 1.0

Bromine binding site 8 out of 8 in the Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human Calpain Pef(S) with (2Z,2Z')-2,2'-Disulfanediylbis(3-(6- Bromoindol-3-Yl)Acrylic Acid) Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br306 b:43.6 occ:0.50 BR B:3SU306 0.0 43.6 0.5 BR B:3SU306 0.5 24.3 0.5 CAB B:3SU306 1.4 24.1 0.5 CAB B:3SU306 1.9 43.9 0.5 CAC B:3SU306 2.4 25.2 0.5 CAG B:3SU306 2.5 23.8 0.5 CG1 B:VAL128 2.9 23.1 0.5 CAG B:3SU306 2.9 44.4 0.5 CAC B:3SU306 2.9 45.9 0.5 CE2 B:PHE226 3.7 21.2 1.0 CAD B:3SU306 3.7 25.6 0.5 CAF B:3SU306 3.7 24.2 0.5 O B:LEU124 3.9 16.5 1.0 N B:VAL128 4.1 21.0 0.5 CB B:VAL127 4.1 22.1 1.0 CG1 B:VAL127 4.1 26.3 1.0 N B:VAL128 4.1 20.3 0.5 CAF B:3SU306 4.1 44.7 0.5 CB B:VAL128 4.1 20.9 0.5 CB B:VAL128 4.2 22.6 0.5 CAE B:3SU306 4.2 25.3 0.5 CZ B:PHE226 4.2 20.3 1.0 CAD B:3SU306 4.2 46.3 0.5 CD2 B:LEU124 4.2 19.8 1.0 CA B:VAL128 4.3 22.3 0.5 CA B:VAL128 4.4 23.7 0.5 CG2 B:VAL128 4.5 19.9 0.5 CA B:LEU124 4.6 16.7 1.0 CG2 B:ILE171 4.6 17.5 1.0 CE1 B:PHE139 4.6 17.7 1.0 C B:LEU124 4.6 17.2 1.0 C B:VAL127 4.7 20.8 1.0 CAE B:3SU306 4.7 48.2 0.5 CB B:LEU124 4.8 15.1 1.0 CD2 B:PHE226 4.8 19.0 1.0 CZ B:PHE139 4.9 18.4 1.0 NAA B:3SU306 5.0 24.8 0.5 CA B:VAL127 5.0 20.6 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