Iodine in PDB 8r4m: CSP1 M48L Mutant with Iodide

The structure of CSP1 M48L Mutant with Iodide, PDB code: 8r4m was solved by A.Basle, S.David, C.Dennison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.87 / 1.95
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.744, 87.744, 50.15, 90, 90, 90
R / Rfree (%)	17.9 / 23

The structure of CSP1 M48L Mutant with Iodide also contains other interesting chemical elements:

Copper

(Cu)

26 atoms

The binding sites of Iodine atom in the CSP1 M48L Mutant with Iodide (pdb code 8r4m). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the CSP1 M48L Mutant with Iodide, PDB code: 8r4m:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the CSP1 M48L Mutant with Iodide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of CSP1 M48L Mutant with Iodide within 5.0Å range: probe atom residue distance (Å) B Occ A:I1014 b:42.7 occ:1.00 CU A:CU11011 2.6 43.5 1.0 CU A:CU11013 2.6 43.8 1.0 CE1 A:HIS36 3.7 44.6 1.0 SG A:CYS37 3.8 38.5 1.0 N A:CYS51 3.8 37.5 1.0 ND1 A:HIS36 3.8 47.6 1.0 SG A:CYS103 3.9 40.9 1.0 SG A:CYS51 3.9 37.0 1.0 N A:ALA50 4.0 38.4 1.0 CB A:CYS51 4.1 41.2 1.0 CE2 A:PHE97 4.2 38.1 1.0 CU A:CU11010 4.2 42.0 1.0 CD2 A:PHE97 4.2 35.2 1.0 CB A:ALA50 4.4 42.0 1.0 CD1 A:ILE100 4.4 49.2 1.0 CU A:CU11012 4.4 41.3 1.0 C A:GLY49 4.5 41.1 1.0 CA A:GLY49 4.5 35.6 1.0 CA A:ALA50 4.5 40.5 1.0 CG A:PHE97 4.5 40.9 1.0 CZ A:PHE97 4.5 44.7 1.0 CA A:CYS51 4.6 45.0 1.0 C A:ALA50 4.6 41.4 1.0 CE1 A:PHE97 4.9 39.8 1.0 CD1 A:PHE97 4.9 38.7 1.0 NE2 A:HIS36 4.9 48.8 1.0

Iodine binding site 2 out of 2 in the CSP1 M48L Mutant with Iodide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of CSP1 M48L Mutant with Iodide within 5.0Å range: probe atom residue distance (Å) B Occ B:I1014 b:44.0 occ:0.75 CU B:CU11011 2.7 45.7 1.0 CU B:CU11013 2.8 52.1 1.0 CE1 B:HIS36 3.7 53.0 1.0 SG B:CYS37 3.8 50.5 1.0 SG B:CYS103 3.8 40.0 1.0 SG B:CYS51 3.9 45.7 1.0 N B:ALA50 3.9 47.4 1.0 ND1 B:HIS36 3.9 52.0 1.0 N B:CYS51 4.0 44.7 1.0 CD2 B:PHE97 4.2 54.7 1.0 CE2 B:PHE97 4.2 45.5 1.0 CU B:CU11010 4.3 44.4 1.0 CA B:GLY49 4.3 47.0 1.0 CB B:CYS51 4.3 38.5 1.0 C B:GLY49 4.4 52.0 1.0 CG B:PHE97 4.4 50.9 1.0 CZ B:PHE97 4.4 52.1 1.0 CD1 B:ILE100 4.5 41.4 1.0 CU B:CU11012 4.5 44.3 1.0 CE1 B:PHE97 4.7 48.8 1.0 CD1 B:PHE97 4.7 57.7 1.0 CA B:ALA50 4.7 55.0 1.0 CB B:ALA50 4.7 47.7 1.0 CA B:CYS51 4.8 44.1 1.0 C B:ALA50 4.9 53.0 1.0 NE2 B:HIS36 4.9 49.5 1.0

S.David, R.A.Dalton, A.Basle, P.B.Crowley, C.Dennison. The Replacement of A Met Ligand By Iodide in A Copper Storage Protein Is Stabilised By An Unusual Cu(I)2-Anion-Pi Interaction To Be Published.