Bromine in PDB 4phm: The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids

The structure of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids, PDB code: 4phm was solved by P.J.Rizkallah, R.K.Allemann, S.E.Adams, D.J.Miller, M.B.Hallett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.93 / 2.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.410, 79.340, 57.260, 90.00, 91.23, 90.00
R / Rfree (%)	19.7 / 25.1

The structure of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Bromine atom in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids (pdb code 4phm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids, PDB code: 4phm:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:84.8 occ:0.50 BR A:2UD301 0.0 84.8 0.5 CAB A:2UD301 1.1 80.5 0.5 CAA A:2UD301 1.3 79.1 0.5 CAA A:2UD301 2.0 78.3 0.5 BR A:2UD301 2.0 80.7 0.5 CAC A:2UD301 2.5 77.7 0.5 CAF A:2UD301 2.6 76.9 0.5 CAB A:2UD301 2.9 77.8 0.5 CAF A:2UD301 3.0 78.2 0.5 CAD A:2UD301 3.3 76.2 0.5 CAE A:2UD301 3.4 76.6 0.5 CG A:GLN175 3.8 52.2 1.0 CZ A:PHE226 3.8 40.4 1.0 CG1 A:VAL127 3.8 62.9 1.0 CB A:GLN175 4.0 47.1 1.0 CD1 A:LEU134 4.0 52.1 1.0 CE2 A:PHE226 4.1 40.0 1.0 CAC A:2UD301 4.2 78.4 0.5 CAE A:2UD301 4.2 78.9 0.5 CD A:GLN175 4.5 57.5 1.0 NAG A:2UD301 4.6 77.7 0.5 OE1 A:GLN175 4.7 56.5 1.0 CD2 A:HIS131 4.7 63.3 1.0 CAI A:2UD301 4.7 77.2 0.5 CG2 A:ILE171 4.7 45.5 1.0 CAD A:2UD301 4.7 78.5 0.5 CE1 A:PHE226 4.8 42.2 1.0 NE2 A:HIS131 4.9 65.5 1.0 CG1 A:VAL128 5.0 59.7 1.0

Bromine binding site 2 out of 3 in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:80.7 occ:0.50 BR A:2UD301 0.0 80.7 0.5 CAA A:2UD301 2.0 79.1 0.5 BR A:2UD301 2.0 84.8 0.5 CAB A:2UD301 2.5 77.8 0.5 CAA A:2UD301 2.6 78.3 0.5 CAB A:2UD301 2.9 80.5 0.5 CAF A:2UD301 3.0 76.9 0.5 CG1 A:VAL127 3.4 62.9 1.0 CAC A:2UD301 3.8 78.4 0.5 CG2 A:ILE171 3.8 45.5 1.0 CAF A:2UD301 4.0 78.2 0.5 CB A:VAL127 4.2 62.3 1.0 CAC A:2UD301 4.2 77.7 0.5 CAE A:2UD301 4.2 76.6 0.5 CE2 A:PHE226 4.3 40.0 1.0 CZ A:PHE226 4.4 40.4 1.0 CD1 A:LEU124 4.6 48.5 1.0 CG1 A:VAL128 4.7 59.7 1.0 CAD A:2UD301 4.7 76.2 0.5 CAD A:2UD301 4.8 78.5 0.5 CAE A:2UD301 4.9 78.9 0.5

Bromine binding site 3 out of 3 in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:81.0 occ:1.00 BR B:2UD301 0.0 81.0 1.0 CAA B:2UD301 1.9 80.7 1.0 CAB B:2UD301 2.8 80.1 1.0 CAF B:2UD301 2.9 81.9 1.0 CG1 B:VAL127 3.6 43.2 1.0 CZ B:PHE226 3.9 27.1 1.0 CG B:GLN175 4.0 45.5 1.0 CE2 B:PHE226 4.0 29.4 1.0 CAC B:2UD301 4.1 83.4 1.0 CAE B:2UD301 4.1 81.7 1.0 CB B:GLN175 4.3 34.6 1.0 CB B:VAL127 4.4 40.7 1.0 CG2 B:ILE171 4.4 30.5 1.0 CAD B:2UD301 4.6 82.5 1.0 CG1 B:VAL128 4.7 39.6 1.0 CD1 B:LEU134 4.7 35.2 1.0

S.E.Adams, P.J.Rizkallah, D.J.Miller, E.J.Robinson, M.B.Hallett, R.K.Allemann. The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. J.Struct.Biol. V. 187 236 2014.
ISSN: ESSN 1095-8657
PubMed: 25086406
DOI: 10.1016/J.JSB.2014.07.004