Chlorine in PDB 5kid: Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications

The structure of Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications, PDB code: 5kid was solved by P.B.Rupert, R.K.Strong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.15
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.547, 115.547, 118.028, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 26.3

The structure of Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications also contains other interesting chemical elements:

Thorium

(Th)

3 atoms

The binding sites of Chlorine atom in the Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications (pdb code 5kid). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications, PDB code: 5kid:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:57.4 occ:1.00 OH A:TYR138 2.9 45.1 1.0 OG1 A:THR54 3.1 38.7 1.0 NH2 A:ARG81 3.6 51.4 1.0 CE1 A:TYR138 3.7 42.1 1.0 CZ A:TYR138 3.7 40.5 1.0 CB A:THR54 3.9 37.7 1.0 CG2 A:THR54 4.0 38.1 1.0 CE2 A:TYR52 4.0 41.4 1.0 OH A:TYR52 4.1 46.8 1.0 OG A:SER68 4.3 41.8 1.0 CG2 A:VAL33 4.4 38.2 1.0 CZ A:PHE123 4.5 41.9 1.0 OG1 A:THR136 4.5 47.3 1.0 CZ A:TYR52 4.6 43.3 1.0 CG2 A:THR136 4.7 47.3 1.0 OH A:TYR56 4.9 41.7 1.0 CZ A:ARG81 4.9 56.4 1.0 CE1 A:PHE123 5.0 42.6 1.0 NZ A:LYS134 5.0 53.8 1.0

Chlorine binding site 2 out of 2 in the Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:56.9 occ:1.00 OH C:TYR138 2.7 32.6 1.0 OG1 C:THR54 3.0 40.2 1.0 CZ C:TYR138 3.6 34.5 1.0 CE1 C:TYR138 3.6 36.0 1.0 CB C:THR54 3.9 40.0 1.0 NH2 C:ARG81 3.9 52.4 1.0 CG2 C:THR54 4.0 37.8 1.0 CE2 C:TYR52 4.1 40.8 1.0 OH C:TYR52 4.4 45.1 1.0 OG C:SER68 4.4 43.5 1.0 CG2 C:VAL33 4.4 38.2 1.0 CZ C:PHE123 4.4 33.0 1.0 CG2 C:THR136 4.5 35.7 1.0 CZ C:TYR52 4.7 42.8 1.0 OH C:TYR56 4.8 32.3 1.0 CE1 C:PHE123 4.9 32.7 1.0 CE2 C:TYR138 4.9 36.4 1.0 CD1 C:TYR138 5.0 34.8 1.0

I.Captain, G.J.Deblonde, P.B.Rupert, D.D.An, M.C.Illy, E.Rostan, C.Y.Ralston, R.K.Strong, R.J.Abergel. Engineered Recognition of Tetravalent Zirconium and Thorium By Chelator-Protein Systems: Toward Flexible Radiotherapy and Imaging Platforms. Inorg Chem V. 55 11930 2016.
ISSN: ISSN 1520-510X
PubMed: 27802058
DOI: 10.1021/ACS.INORGCHEM.6B02041