Calcium 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:

Chlorine

(Cl)

2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 8 binding sites of Calcium 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 Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 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 Calcium with other atoms in the Ca 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:Ca302 b:37.7 occ:1.00 O A:HOH448 2.2 38.5 1.0 O A:GLU114 2.2 38.7 1.0 O A:HOH407 2.3 50.9 1.0 O A:ALA109 2.4 44.6 1.0 OD1 A:ASP112 2.4 44.5 1.0 OE1 A:GLU119 2.4 40.8 1.0 OE2 A:GLU119 2.6 42.9 1.0 CD A:GLU119 2.9 40.6 1.0 CG A:ASP112 3.4 43.5 1.0 C A:ALA109 3.4 46.5 1.0 C A:GLU114 3.5 38.3 1.0 OD2 A:ASP112 3.7 40.0 1.0 CA A:ALA109 4.1 47.0 1.0 N A:GLU114 4.1 42.1 1.0 N A:SER116 4.4 32.5 1.0 CA A:GLU114 4.4 41.4 1.0 CG A:GLU119 4.4 40.2 1.0 N A:VAL115 4.4 35.1 1.0 N A:GLY110 4.5 46.3 1.0 CA A:VAL115 4.5 34.4 1.0 CB A:ASP112 4.7 43.5 1.0 N A:ASP112 4.7 43.0 1.0 CB A:ALA109 4.8 48.0 1.0 CA A:GLY110 4.8 47.5 1.0 C A:GLY110 4.8 48.1 1.0 N A:MET113 4.9 43.0 1.0 O A:LEU108 4.9 44.5 1.0 C A:VAL115 4.9 31.6 1.0 CB A:GLU114 5.0 42.5 1.0

Calcium binding site 2 out of 8 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 Calcium with other atoms in the Ca 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 A:Ca303 b:39.8 occ:1.00 O A:LYS158 2.0 36.2 1.0 OD1 A:ASP154 2.1 45.0 1.0 OE1 A:GLU163 2.2 35.9 1.0 OD1 A:ASP152 2.3 38.8 1.0 OG1 A:THR156 2.3 41.7 1.0 O A:HOH449 2.4 43.5 1.0 CD A:GLU163 2.9 38.0 1.0 OE2 A:GLU163 2.9 42.7 1.0 CG A:ASP154 3.0 49.3 1.0 C A:LYS158 3.3 35.2 1.0 OD2 A:ASP154 3.4 45.9 1.0 CG A:ASP152 3.5 37.8 1.0 CB A:THR156 3.6 42.1 1.0 N A:THR156 3.8 41.2 1.0 CG2 A:THR156 4.1 46.0 1.0 N A:GLY160 4.1 35.4 1.0 CA A:LEU159 4.1 34.9 1.0 N A:LYS158 4.1 34.7 1.0 N A:LEU159 4.1 33.8 1.0 CA A:ASP152 4.2 35.7 1.0 CA A:THR156 4.3 43.2 1.0 N A:ASP154 4.3 45.5 1.0 CA A:LYS158 4.3 35.5 1.0 OD2 A:ASP152 4.3 42.4 1.0 N A:THR155 4.3 47.1 1.0 OE1 A:GLU114 4.4 46.6 1.0 CB A:ASP154 4.4 48.8 1.0 CB A:ASP152 4.4 34.2 1.0 OE2 A:GLU114 4.4 46.3 1.0 CG A:GLU163 4.4 36.5 1.0 C A:ASP152 4.5 37.7 1.0 C A:LEU159 4.5 34.7 1.0 C A:ASP154 4.6 49.2 1.0 CA A:ASP154 4.6 48.0 1.0 N A:GLY157 4.7 38.4 1.0 CD A:GLU114 4.7 47.1 1.0 N A:SER153 4.8 42.7 1.0 C A:THR156 4.8 40.6 1.0 C A:THR155 4.9 42.1 1.0 CA A:THR155 5.0 47.1 1.0 O A:ASP152 5.0 36.8 1.0

Calcium binding site 3 out of 8 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 Calcium with other atoms in the Ca binding site number 3 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:Ca304 b:49.3 occ:1.00 O A:HOH436 2.2 53.4 1.0 OD1 A:ASP182 2.2 48.0 1.0 OE2 A:GLU193 2.4 47.0 1.0 O A:THR188 2.5 42.6 1.0 OG A:SER186 2.6 52.4 1.0 OE1 A:GLU193 3.0 45.6 1.0 CD A:GLU193 3.1 46.6 1.0 CB A:ASP184 3.2 56.2 1.0 OD2 A:ASP184 3.3 51.7 1.0 CG A:ASP182 3.4 48.3 1.0 C A:THR188 3.6 41.2 1.0 CB A:SER186 3.8 50.2 1.0 CG A:ASP184 3.8 55.7 1.0 N A:SER186 3.9 49.4 1.0 CA A:ASP182 4.0 52.5 1.0 CB A:ASP182 4.2 48.0 1.0 CA A:ASP184 4.3 57.3 1.0 C A:ASP182 4.3 61.6 1.0 OG1 A:THR188 4.3 43.8 1.0 OD2 A:ASP182 4.3 46.3 1.0 N A:ARG185 4.3 53.5 1.0 N A:THR188 4.3 40.7 1.0 CA A:SER186 4.4 48.6 1.0 O A:ASP182 4.4 68.9 1.0 N A:CYS190 4.4 45.8 1.0 N A:ASP184 4.4 57.9 1.0 CA A:ILE189 4.4 43.4 1.0 N A:ILE189 4.5 40.5 1.0 C A:ASP184 4.5 54.4 1.0 CG A:GLU193 4.6 46.6 1.0 CA A:THR188 4.6 39.8 1.0 SG A:CYS190 4.8 44.4 0.5 C A:SER186 4.9 47.4 1.0 N A:GLY187 4.9 45.0 1.0 CD1 A:ILE189 4.9 47.0 1.0 C A:ILE189 4.9 44.2 1.0 N A:THR183 5.0 66.4 1.0 OD1 A:ASP184 5.0 53.1 1.0 C A:ARG185 5.0 52.1 1.0

Calcium binding site 4 out of 8 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 Calcium with other atoms in the Ca binding site number 4 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:Ca305 b:36.3 occ:1.00 OD1 A:ASP137 2.3 44.9 1.0 O A:HOH415 2.4 33.1 1.0 O A:HOH414 2.4 26.3 1.0 OD2 A:ASP225 2.5 35.1 1.0 OD2 A:ASP227 2.5 28.9 1.0 OD1 A:ASP227 2.5 29.9 1.0 OD1 A:ASN228 2.6 28.7 1.0 OD1 A:ASP225 2.7 31.3 1.0 CG A:ASP227 2.9 28.1 1.0 CG A:ASP225 3.0 33.8 1.0 CG A:ASP137 3.2 45.5 1.0 CG A:ASN228 3.4 28.3 1.0 OD2 A:ASP137 3.5 51.1 1.0 ND2 A:ASN228 3.9 27.0 1.0 N A:ASN228 4.1 27.9 1.0 CB A:ASP227 4.3 28.5 1.0 O B:HOH458 4.4 32.3 1.0 CB A:ASN228 4.4 29.9 1.0 N A:ASP137 4.4 39.3 1.0 CB A:ASP225 4.5 32.7 1.0 O A:HOH431 4.6 37.2 1.0 CB A:ASP137 4.6 43.3 1.0 OG1 A:THR136 4.6 39.1 1.0 O A:GLY138 4.6 43.1 1.0 CA A:ASN228 4.7 28.4 1.0 C A:ASP227 4.8 27.8 1.0 CA A:ASP227 4.9 28.6 1.0 N A:ASP227 4.9 29.0 1.0 CA A:ASP137 5.0 41.9 1.0

Calcium binding site 5 out of 8 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 Calcium with other atoms in the Ca binding site number 5 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:Ca302 b:28.1 occ:1.00 O B:HOH431 2.1 27.8 1.0 OD1 B:ASP112 2.2 35.0 1.0 O B:ALA109 2.3 34.9 1.0 O B:GLU114 2.3 28.6 1.0 OE2 B:GLU119 2.3 29.3 1.0 O B:HOH413 2.4 27.5 1.0 OE1 B:GLU119 2.6 29.4 1.0 CD B:GLU119 2.8 29.8 1.0 CG B:ASP112 3.2 36.4 1.0 C B:ALA109 3.4 36.9 1.0 OD2 B:ASP112 3.5 41.0 1.0 C B:GLU114 3.6 31.5 1.0 CA B:ALA109 4.0 37.5 1.0 N B:GLU114 4.1 34.7 1.0 CG B:GLU119 4.3 28.1 1.0 N B:SER116 4.4 25.4 1.0 CA B:GLU114 4.5 32.8 1.0 N B:VAL115 4.5 28.6 1.0 CA B:VAL115 4.5 28.9 1.0 N B:ASP112 4.5 36.2 1.0 CB B:ASP112 4.5 36.2 1.0 N B:GLY110 4.5 38.0 1.0 O B:HOH415 4.5 33.9 1.0 CB B:ALA109 4.7 38.6 1.0 N B:MET113 4.7 35.6 1.0 O B:LEU108 4.8 37.8 1.0 CA B:ASP112 4.9 35.7 1.0 C B:GLY110 4.9 39.3 1.0 C B:VAL115 4.9 26.5 1.0 CA B:GLY110 4.9 38.1 1.0 C B:ASP112 4.9 34.3 1.0 CB B:SER116 5.0 26.1 1.0 CD B:LYS158 5.0 32.3 1.0

Calcium binding site 6 out of 8 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 Calcium with other atoms in the Ca binding site number 6 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:Ca303 b:33.9 occ:1.00 OD1 B:ASP152 2.2 30.6 1.0 OD1 B:ASP154 2.2 50.1 1.0 O B:LYS158 2.3 32.6 1.0 OE1 B:GLU163 2.3 39.6 1.0 O B:HOH430 2.4 27.5 1.0 OG1 B:THR156 2.5 38.5 1.0 OE2 B:GLU163 2.9 39.4 1.0 CD B:GLU163 3.0 38.9 1.0 CG B:ASP154 3.2 47.8 1.0 CG B:ASP152 3.4 30.6 1.0 OD2 B:ASP154 3.5 48.1 1.0 C B:LYS158 3.5 29.7 1.0 CB B:THR156 3.7 39.1 1.0 N B:THR156 3.9 39.1 1.0 OE1 B:GLU114 3.9 41.7 1.0 CG2 B:THR156 4.1 41.0 1.0 N B:GLY160 4.1 28.5 1.0 N B:LYS158 4.2 29.4 1.0 CA B:LEU159 4.2 29.7 1.0 CA B:ASP152 4.2 32.6 1.0 OD2 B:ASP152 4.2 31.4 1.0 CB B:ASP152 4.2 29.3 1.0 N B:LEU159 4.3 29.5 1.0 CA B:THR156 4.3 38.4 1.0 OE2 B:GLU114 4.4 50.0 1.0 CD B:GLU114 4.5 44.4 1.0 CA B:LYS158 4.5 28.3 1.0 CG B:GLU163 4.5 34.2 1.0 N B:ASP154 4.6 43.1 1.0 N B:THR155 4.6 44.4 1.0 C B:ASP152 4.6 32.7 1.0 CB B:ASP154 4.6 46.6 1.0 C B:LEU159 4.7 28.6 1.0 C B:THR156 4.8 37.3 1.0 C B:ASP154 4.8 46.8 1.0 N B:GLY157 4.8 35.4 1.0 CA B:ASP154 4.9 46.3 1.0 O B:ASP152 4.9 32.3 1.0 C B:THR155 4.9 41.3 1.0

Calcium binding site 7 out of 8 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 Calcium with other atoms in the Ca binding site number 7 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:Ca304 b:32.6 occ:1.00 O B:HOH455 2.1 44.1 1.0 OD1 B:ASP182 2.2 36.2 1.0 OE2 B:GLU193 2.3 32.2 1.0 O B:THR188 2.3 28.6 1.0 OD1 B:ASP184 2.4 43.1 1.0 OE1 B:GLU193 2.5 31.4 1.0 OG B:SER186 2.5 34.7 1.0 CD B:GLU193 2.7 34.1 1.0 CG B:ASP184 3.3 44.1 1.0 CG B:ASP182 3.4 32.7 1.0 OD2 B:ASP184 3.5 47.3 1.0 C B:THR188 3.5 29.6 1.0 CB B:SER186 3.7 36.4 1.0 CA B:ASP182 3.9 32.8 1.0 N B:SER186 4.2 38.9 1.0 CB B:ASP182 4.2 33.1 1.0 OG1 B:THR188 4.2 33.7 1.0 CG B:GLU193 4.2 33.9 1.0 C B:ASP182 4.3 37.2 1.0 OD2 B:ASP182 4.3 33.6 1.0 N B:THR188 4.4 30.8 1.0 N B:ILE189 4.4 28.6 1.0 CA B:ILE189 4.4 30.2 1.0 N B:CYS190 4.4 31.8 1.0 N B:ASP184 4.5 42.6 1.0 CA B:SER186 4.5 36.9 1.0 CA B:THR188 4.5 31.0 1.0 N B:THR183 4.6 39.0 1.0 CB B:ASP184 4.6 45.2 1.0 N B:ARG185 4.7 42.4 1.0 O B:HOH417 4.8 48.0 1.0 C B:ILE189 4.9 29.8 1.0 SG B:CYS190 4.9 43.5 1.0 O B:ASP182 4.9 35.9 1.0 N B:GLY187 4.9 33.2 1.0 CA B:ASP184 4.9 43.8 1.0 OD1 B:ASN223 5.0 45.2 1.0

Calcium binding site 8 out of 8 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 Calcium with other atoms in the Ca binding site number 8 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:Ca305 b:25.7 occ:1.00 OD1 B:ASN228 2.2 25.4 1.0 OD1 B:ASP227 2.3 19.6 1.0 OD2 B:ASP227 2.3 17.5 1.0 OD1 B:ASP137 2.3 28.6 1.0 O B:HOH432 2.3 24.9 1.0 OD2 B:ASP225 2.5 26.7 1.0 OD1 B:ASP225 2.6 23.4 1.0 CG B:ASP227 2.7 18.2 1.0 CG B:ASP225 2.9 24.9 1.0 CG B:ASP137 3.3 32.2 1.0 CG B:ASN228 3.3 24.2 1.0 OD2 B:ASP137 3.6 34.6 1.0 ND2 B:ASN228 4.0 24.7 1.0 N B:ASN228 4.2 20.0 1.0 CB B:ASP227 4.2 18.5 1.0 N B:ASP137 4.3 29.5 1.0 O B:HOH470 4.4 32.7 1.0 CB B:ASP225 4.4 24.7 1.0 CB B:ASN228 4.4 21.5 1.0 O B:GLY138 4.4 30.1 1.0 CG2 B:THR136 4.6 28.0 1.0 CB B:ASP137 4.6 31.0 1.0 O B:HOH449 4.7 43.2 1.0 CA B:ASN228 4.8 20.4 1.0 C B:ASP227 4.8 18.8 1.0 N B:ASP227 4.8 20.5 1.0 CA B:ASP227 4.8 19.3 1.0 O B:HOH438 4.8 26.8 1.0 CA B:ASP137 5.0 30.5 1.0 OD1 A:ASP142 5.0 49.5 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