Chlorine in PDB 7jrq: Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein

The structure of Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein, PDB code: 7jrq was solved by S.I.Mann, W.F.Degrado, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.68 / 1.75
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.322, 45.322, 164.22, 90, 90, 90
R / Rfree (%)	19.5 / 23

The structure of Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein (pdb code 7jrq). 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 Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein, PDB code: 7jrq:

Chlorine binding site 1 out of 1 in the Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystallographically Characterized De Novo Designed Mn- Diphenylporphyrin Binding Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:22.3 occ:1.00 OG A:SER79 3.0 20.5 1.0 N A:SER79 3.2 19.1 1.0 O A:HOH311 3.3 25.7 1.0 NH2 A:ARG72 3.4 23.4 1.0 CB A:SER79 3.6 26.1 1.0 CD A:ARG72 3.8 25.5 1.0 CA A:SER79 3.9 21.3 1.0 CB A:ALA82 4.0 23.0 1.0 N A:ALA82 4.1 18.6 1.0 O A:SER79 4.1 23.5 1.0 C3 A:SMU202 4.1 18.8 1.0 C24 A:SMU202 4.2 23.2 1.0 C A:THR78 4.2 21.0 1.0 CA A:THR78 4.2 21.4 1.0 C25 A:SMU202 4.2 22.1 1.0 CG A:ARG72 4.3 23.9 1.0 C23 A:SMU202 4.3 23.0 1.0 C A:SER79 4.3 26.1 1.0 O A:LEU77 4.4 20.9 1.0 CZ A:ARG72 4.4 29.9 1.0 C26 A:SMU202 4.5 20.9 1.0 CA A:ALA82 4.5 19.3 1.0 C22 A:SMU202 4.5 21.6 1.0 CG2 A:THR78 4.5 24.8 1.0 NE A:ARG72 4.6 31.8 1.0 C21 A:SMU202 4.6 18.8 1.0 O A:HOH330 4.8 31.5 1.0 CB A:ALA81 4.8 19.7 1.0 C2 A:SMU202 4.9 20.5 1.0 C A:ALA81 4.9 19.5 1.0

S.I.Mann, A.Nayak, G.T.Gassner, M.J.Therien, W.F.Degrado. De Novo Design, Solution Characterization, and Crystallographic Structure of An Abiological Mn-Porphyrin-Binding Protein Capable of Stabilizing A Mn(V) Species. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 33373215
DOI: 10.1021/JACS.0C10136