Chlorine in PDB 8sji: Apo Structure of Computationally Designed Homotrimer TP1

The structure of Apo Structure of Computationally Designed Homotrimer TP1, PDB code: 8sji 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)	39.74 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.06, 77.43, 47.44, 90, 106.58, 90
R / Rfree (%)	16.8 / 20.6

The structure of Apo Structure of Computationally Designed Homotrimer TP1 also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Apo Structure of Computationally Designed Homotrimer TP1 (pdb code 8sji). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Apo Structure of Computationally Designed Homotrimer TP1, PDB code: 8sji:

Chlorine binding site 1 out of 1 in the Apo 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 Apo Structure of Computationally Designed Homotrimer TP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:34.9 occ:0.50 O C:HOH400 3.2 57.4 1.0 NZ C:LYS19 3.2 41.6 1.0 CD C:LYS15 3.5 34.0 0.8 CE C:LYS19 3.6 35.6 1.0 CD C:LYS15 3.7 34.4 0.2 CB C:LYS15 3.9 24.9 0.8 CB C:LYS15 3.9 25.5 0.2 CG C:LYS15 4.0 29.8 0.8 CD C:LYS19 4.1 31.9 1.0 CG C:LYS15 4.1 29.7 0.2 O C:HOH343 4.7 42.9 1.0 CE C:LYS15 4.7 41.4 0.2 CE C:LYS15 4.9 42.6 0.8

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