Chlorine in PDB 4phk: The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid

The structure of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid, PDB code: 4phk was solved by P.J.Rizkallah, R.K.Allemann, S.E.Adams, D.J.Miller, M.B.Hallett, E.Robinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.09 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.540, 80.090, 56.890, 90.00, 91.33, 90.00
R / Rfree (%)	23.1 / 27.9

The structure of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

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

Chlorine binding site 1 out of 2 in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:95.8 occ:1.00 CL A:2UB301 0.0 95.8 1.0 CAB A:2UB301 1.7 89.7 1.0 CAC A:2UB301 2.7 87.4 1.0 CAA A:2UB301 2.7 88.3 1.0 CG1 A:VAL127 3.2 48.3 1.0 CE2 A:PHE226 3.7 29.4 1.0 CZ A:PHE226 3.9 28.7 1.0 CG1 A:VAL128 4.0 47.4 1.0 CAD A:2UB301 4.0 86.7 1.0 CAF A:2UB301 4.0 87.0 1.0 CG2 A:ILE171 4.1 36.6 1.0 CB A:VAL127 4.4 46.6 1.0 CAE A:2UB301 4.5 85.8 1.0 CD1 A:LEU134 4.8 40.8 1.0 CD1 A:LEU124 4.8 37.2 1.0 CG A:GLN175 4.8 46.0 1.0 CD2 A:PHE226 4.9 29.5 1.0 N A:VAL128 4.9 43.9 1.0

Chlorine binding site 2 out of 2 in the The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structural Basis of Differential Inhibition of Human Calpain By Indole and Phenyl Alpha-Mercaptoacrylic Acids. the Complex with (Z)- 3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:63.9 occ:1.00 CL B:2UB301 0.0 63.9 1.0 CAB B:2UB301 1.7 58.8 1.0 CAC B:2UB301 2.7 57.0 1.0 CAA B:2UB301 2.7 57.2 1.0 CG1 B:VAL127 3.6 29.0 1.0 CAD B:2UB301 3.9 62.7 1.0 CG B:GLN175 4.0 36.8 1.0 CAF B:2UB301 4.0 62.0 1.0 CE2 B:PHE226 4.0 22.2 1.0 CZ B:PHE226 4.0 22.6 1.0 CG1 B:VAL128 4.3 33.4 1.0 CB B:GLN175 4.4 30.4 1.0 CAE B:2UB301 4.5 65.8 1.0 CG2 B:ILE171 4.5 27.3 1.0 CD1 B:LEU134 4.5 30.8 1.0 CB B:VAL127 4.6 28.6 1.0 CD B:GLN175 4.9 35.4 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