Chlorine in PDB 6q2c: Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51

The structure of Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51, PDB code: 6q2c was solved by V.Sharma, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.51 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.350, 101.570, 123.740, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.7

The structure of Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51 also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51 (pdb code 6q2c). 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 Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51, PDB code: 6q2c:

Chlorine binding site 1 out of 1 in the Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Domain-Swapped Dimer of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:77.7 occ:1.00 O B:HOH735 3.5 39.5 1.0 CD1 B:LEU226 4.0 47.3 1.0 CA B:LEU226 4.1 40.1 1.0 N B:LEU226 4.2 41.0 1.0 CB B:LEU226 4.5 43.2 1.0 C B:TYR225 4.5 41.1 1.0 CE1 A:TYR67 4.5 58.1 1.0 CD1 B:PHE223 4.5 46.0 1.0 CB B:PHE223 4.6 39.6 1.0 O B:TYR225 4.7 40.3 1.0 CG B:PHE223 4.9 41.5 1.0 OH A:TYR67 4.9 58.7 1.0 CZ A:TYR67 4.9 60.7 1.0 CG B:LEU226 4.9 42.5 1.0 CD B:PRO227 4.9 46.8 1.0 O A:HOH602 5.0 61.6 1.0

V.Sharma, B.Shing, L.Hernandez-Alvarez, A.Debnath, L.M.Podust. Domain-Swap Dimerization of Acanthamoeba Castellanii CYP51 and A Unique Mechanism of Inactivation By Isavuconazole. Mol.Pharmacol. V. 98 770 2020.
ISSN: ESSN 1521-0111
PubMed: 33008918
DOI: 10.1124/MOLPHARM.120.000092