Zirconium in PDB 5khp: 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: 5khp 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 / 2.65
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.383, 114.383, 117.121, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 22.8

The binding sites of Zirconium atom in the Tightening the Recognition of Tetravalent Zr and Th Complexes By the Siderophore-Binding Mammalian Protein Siderocalin For Theranostic Applications (pdb code 5khp). This binding sites where shown within 5.0 Angstroms radius around Zirconium atom.
In total 3 binding sites of Zirconium 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: 5khp:
Jump to Zirconium binding site number: 1; 2; 3;

Zirconium binding site 1 out of 3 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 Zirconium with other atoms in the Zr 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:Zr201 b:84.4 occ:1.00 O51 A:7K9202 2.3 79.8 1.0 O50 A:7K9202 3.3 70.5 1.0 C44 A:7K9202 3.4 89.1 1.0 NZ A:LYS125 3.8 39.6 1.0 C45 A:7K9202 3.8 82.7 1.0 OH A:TYR106 3.9 28.4 1.0 NZ A:LYS134 4.1 35.1 1.0 NH1 A:ARG81 4.3 46.7 1.0 NE A:ARG81 4.3 45.4 1.0 CE2 A:TYR106 4.4 26.9 1.0 C43 A:7K9202 4.6 77.8 1.0 CZ A:TYR106 4.7 27.6 1.0 CZ A:ARG81 4.8 44.2 1.0 CE A:LYS134 4.9 30.3 1.0 CE A:LYS125 4.9 35.8 1.0

Zirconium binding site 2 out of 3 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 Zirconium with other atoms in the Zr 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 B:Zr300 b:0.9 occ:1.00 O50 B:7K9301 3.1 0.1 1.0 NZ B:LYS134 3.6 92.7 1.0 NZ B:LYS125 3.7 79.7 1.0 O51 B:7K9301 3.9 95.5 1.0 OH B:TYR106 4.1 79.4 1.0 C45 B:7K9301 4.3 0.1 1.0 CE B:LYS134 4.3 92.1 1.0 CE2 B:TYR106 4.4 77.2 1.0 C44 B:7K9301 4.5 0.4 1.0 CZ B:TYR106 4.7 75.2 1.0 CE B:LYS125 4.8 76.5 1.0 NH1 B:ARG81 4.9 88.8 1.0 NE B:ARG81 4.9 92.0 1.0 CD B:LYS125 4.9 76.2 1.0

Zirconium binding site 3 out of 3 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 Zirconium with other atoms in the Zr binding site number 3 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:Zr201 b:68.6 occ:1.00 O50 C:7K9202 2.3 86.0 1.0 O51 C:7K9202 3.3 74.0 1.0 C45 C:7K9202 3.4 80.3 1.0 C44 C:7K9202 3.8 92.5 1.0 NZ C:LYS125 3.9 31.1 1.0 OH C:TYR106 3.9 33.4 1.0 NZ C:LYS134 4.1 38.4 1.0 NH2 C:ARG81 4.2 45.2 1.0 NE C:ARG81 4.3 37.1 1.0 CE2 C:TYR106 4.3 28.5 1.0 CZ C:TYR106 4.6 30.4 1.0 C40 C:7K9202 4.6 70.0 1.0 CZ C:ARG81 4.7 41.0 1.0 CE C:LYS134 4.9 34.3 1.0 C33 C:7K9202 5.0 66.5 1.0 CE C:LYS125 5.0 29.4 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