Chlorine in PDB 6ffk: Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach

All present enzymatic activity of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach:
1.15.1.1;

The structure of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach, PDB code: 6ffk was solved by V.Calderone, C.Nativi, F.Cantini, L.Di Cesare Mannelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.46 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	156.850, 35.370, 114.590, 90.00, 112.26, 90.00
R / Rfree (%)	22.6 / 25.6

The structure of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach also contains other interesting chemical elements:

Platinum

(Pt)

4 atoms

The binding sites of Chlorine atom in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach (pdb code 6ffk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach, PDB code: 6ffk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:70.4 occ:0.40 CL1 A:D7Z201 0.0 70.4 0.4 PT8 A:D7Z201 2.4 69.1 0.4 O A:LEU106 3.1 60.3 1.0 N2 A:D7Z201 3.2 69.2 0.4 SG A:CYS111 3.2 54.3 1.0 CA A:SER107 3.4 60.6 1.0 C1 B:D7Z201 3.8 0.1 0.3 C A:LEU106 3.8 60.1 1.0 N A:SER107 3.9 58.9 1.0 CB A:SER107 4.0 67.5 1.0 CB A:CYS111 4.1 50.7 1.0 C3 B:D7Z201 4.2 0.1 0.3 C2 B:D7Z201 4.3 0.1 0.3 N2 B:D7Z201 4.3 0.2 0.3 N1 A:D7Z201 4.5 68.3 0.4 C A:SER107 4.5 64.2 1.0 C5 B:D7Z201 4.5 0.0 0.3 CD1 A:ILE113 4.5 57.3 1.0 C6 B:D7Z201 4.5 0.0 0.3 C2 A:D7Z201 4.6 69.0 0.4 N1 B:D7Z201 4.6 0.2 0.3 N A:GLY108 4.7 61.9 1.0 C4 B:D7Z201 4.8 0.0 0.3 PT8 B:D7Z201 4.9 0.3 0.3

Chlorine binding site 2 out of 4 in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:0.2 occ:0.30 CL1 B:D7Z201 0.0 0.2 0.3 PT8 B:D7Z201 2.4 0.3 0.3 O B:LEU106 3.1 55.2 1.0 N2 B:D7Z201 3.2 0.2 0.3 SG B:CYS111 3.3 54.1 1.0 CA B:SER107 3.4 54.7 1.0 C1 A:D7Z201 3.9 68.7 0.4 CB B:SER107 3.9 58.2 1.0 C B:LEU106 3.9 55.5 1.0 N B:SER107 4.0 53.6 1.0 CB B:CYS111 4.4 51.5 1.0 C3 A:D7Z201 4.4 68.9 0.4 C B:SER107 4.4 61.3 1.0 C2 A:D7Z201 4.4 69.0 0.4 N1 B:D7Z201 4.5 0.2 0.3 N2 A:D7Z201 4.5 69.2 0.4 N B:GLY108 4.5 61.6 1.0 CD1 B:ILE113 4.6 52.3 1.0 C2 B:D7Z201 4.6 0.1 0.3 N1 A:D7Z201 4.6 68.3 0.4 C5 A:D7Z201 4.6 68.9 0.4 C6 A:D7Z201 4.6 68.6 0.4 PT8 A:D7Z201 5.0 69.1 0.4

Chlorine binding site 3 out of 4 in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:63.7 occ:0.30 CL1 D:D7Z201 0.0 63.7 0.3 PT8 D:D7Z201 2.4 65.4 0.3 O D:LEU106 3.2 59.8 1.0 N2 D:D7Z201 3.2 65.6 0.3 SG D:CYS111 3.3 54.4 1.0 C1 F:D7Z201 3.8 70.8 0.2 CA D:SER107 3.8 58.7 1.0 C D:LEU106 4.0 59.5 1.0 C3 F:D7Z201 4.0 70.8 0.2 N D:SER107 4.2 57.0 1.0 C2 F:D7Z201 4.2 70.7 0.2 CD1 D:ILE113 4.3 58.3 1.0 N2 F:D7Z201 4.3 70.8 0.2 C5 F:D7Z201 4.4 70.8 0.2 CB D:CYS111 4.4 51.3 1.0 CB D:SER107 4.4 65.3 1.0 N1 D:D7Z201 4.5 65.2 0.3 C6 F:D7Z201 4.5 70.7 0.2 C2 D:D7Z201 4.6 65.8 0.3 N1 F:D7Z201 4.6 71.0 0.2 C4 F:D7Z201 4.7 70.8 0.2 C D:SER107 4.9 62.8 1.0

Chlorine binding site 4 out of 4 in the Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Apo-SOD1 Bound to PTCL2(1R,2R-1,4-Dach within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl201 b:70.7 occ:0.20 CL1 F:D7Z201 0.0 70.7 0.2 PT8 F:D7Z201 2.4 71.3 0.2 O F:LEU106 3.1 54.2 1.0 N2 F:D7Z201 3.2 70.8 0.2 SG F:CYS111 3.3 57.1 1.0 CA F:SER107 3.3 56.1 1.0 CB F:SER107 3.8 61.8 1.0 C F:LEU106 3.9 55.2 1.0 N F:SER107 4.0 54.3 1.0 C1 D:D7Z201 4.0 65.5 0.3 CB F:CYS111 4.3 54.2 1.0 C F:SER107 4.3 61.7 1.0 C3 D:D7Z201 4.4 66.2 0.3 N F:GLY108 4.4 62.6 1.0 N1 F:D7Z201 4.5 71.0 0.2 C5 D:D7Z201 4.5 66.2 0.3 C2 D:D7Z201 4.6 65.8 0.3 C2 F:D7Z201 4.6 70.7 0.2 CD1 F:ILE113 4.6 64.6 1.0 N2 D:D7Z201 4.7 65.6 0.3 C6 D:D7Z201 4.7 65.8 0.3 C4 D:D7Z201 4.9 66.4 0.3 N1 D:D7Z201 4.9 65.2 0.3

F.Cantini, V.Calderone, L.Di Cesare Mannelli, M.Korsak, L.Gonnelli, O.Francesconi, C.Ghelardini, L.Banci, C.Nativi. Interaction of Half Oxa-/Halfcis-Platin Complex with Human Superoxide Dismutase and Induced Reduction of Neurotoxicity. Acs Med Chem Lett V. 9 1094 2018.
ISSN: ISSN 1948-5875
PubMed: 30429951
DOI: 10.1021/ACSMEDCHEMLETT.8B00199