Chlorine in PDB 8sjh: Zn-Bound Structure of Computationally Designed Homotrimer TP1

The structure of Zn-Bound Structure of Computationally Designed Homotrimer TP1, PDB code: 8sjh was solved by A.M.Hoffnagle, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.44 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.04, 77.41, 47.42, 90, 107.03, 90
R / Rfree (%)	16.5 / 19.5

The structure of Zn-Bound Structure of Computationally Designed Homotrimer TP1 also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Zn-Bound Structure of Computationally Designed Homotrimer TP1 (pdb code 8sjh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Zn-Bound Structure of Computationally Designed Homotrimer TP1, PDB code: 8sjh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Zn-Bound Structure of Computationally Designed Homotrimer TP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Zn-Bound Structure of Computationally Designed Homotrimer TP1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:32.6 occ:0.50 O B:HOH402 3.2 53.8 1.0 NZ B:LYS19 3.2 34.8 1.0 CD B:LYS15 3.7 32.2 0.5 CD B:LYS15 3.7 32.2 0.5 CE B:LYS19 3.7 33.6 1.0 CB B:LYS15 3.9 23.6 0.5 CB B:LYS15 3.9 23.6 0.5 CD B:LYS19 4.1 30.1 1.0 CG B:LYS15 4.2 26.3 0.5 CG B:LYS15 4.2 26.3 0.5 O B:HOH313 4.6 45.6 1.0 CE B:LYS15 4.8 40.6 0.5 CE B:LYS15 4.8 40.6 0.5

Chlorine binding site 2 out of 2 in the Zn-Bound Structure of Computationally Designed Homotrimer TP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Zn-Bound Structure of Computationally Designed Homotrimer TP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:47.8 occ:1.00 ZN A:ZN201 2.3 22.1 1.0 O B:HOH439 2.4 41.3 1.0 NE2 C:HIS66 3.2 19.3 1.0 NE2 A:HIS66 3.4 18.6 1.0 O C:HOH390 3.5 30.9 1.0 CD2 C:HIS66 3.5 20.2 1.0 NE2 B:HIS66 3.5 19.3 1.0 CD2 A:HIS66 3.6 17.9 1.0 O A:HOH371 3.6 47.1 1.0 O B:HOH403 3.7 34.0 1.0 CD2 B:HIS66 3.8 18.7 1.0 CE1 C:HIS66 4.4 19.9 1.0 O A:HOH401 4.5 46.8 1.0 CE1 A:HIS66 4.6 19.8 1.0 CE1 B:HIS66 4.7 19.1 1.0 CG C:HIS66 4.7 15.0 1.0 CG A:HIS66 4.8 16.6 1.0

A.M.Hoffnagle, F.A.Tezcan. Atomically Accurate Design of Metalloproteins with Predefined Coordination Geometries. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37352018
DOI: 10.1021/JACS.3C04047