Chlorine in PDB 8c4n: Cdaa-Amp Complex

All present enzymatic activity of Cdaa-Amp Complex:
2.7.7.85;

The structure of Cdaa-Amp Complex, PDB code: 8c4n was solved by P.Neumann, R.Ficner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.85 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.61, 64.72, 129.92, 90, 90, 90
R / Rfree (%)	22.2 / 25.5

The structure of Cdaa-Amp Complex also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Cdaa-Amp Complex (pdb code 8c4n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cdaa-Amp Complex, PDB code: 8c4n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cdaa-Amp Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cdaa-Amp Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:66.2 occ:0.65 OG B:SER56 3.1 56.3 1.0 CD1 B:ILE60 3.8 49.0 1.0 CG B:GLN57 3.8 48.9 1.0 CB B:SER56 3.9 48.0 1.0 CD B:GLN57 4.0 52.8 1.0 N B:GLN57 4.1 47.2 1.0 OE1 B:GLN57 4.2 47.8 1.0 C B:SER56 4.2 46.5 1.0 CA B:GLN57 4.4 41.0 1.0 NE2 B:GLN57 4.6 61.8 1.0 O B:SER56 4.6 46.0 1.0 CB B:GLN57 4.7 45.8 1.0 CA B:SER56 4.7 47.7 1.0 CG A:PRO68 4.9 53.4 1.0 CB A:PRO68 5.0 53.8 1.0

Chlorine binding site 2 out of 2 in the Cdaa-Amp Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cdaa-Amp Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:61.3 occ:0.90 N B:GLU123 3.3 50.9 1.0 NH1 B:ARG103 3.6 57.0 1.0 CA B:SER122 3.7 51.5 1.0 CG B:GLU123 3.7 62.6 1.0 CE1 B:HIS104 3.7 54.5 1.0 OG B:SER122 4.0 56.4 1.0 C B:SER122 4.0 51.0 1.0 CA B:GLY101 4.1 70.2 1.0 ND1 B:HIS104 4.1 55.0 1.0 CB B:SER122 4.2 58.1 1.0 N B:GLY101 4.3 66.5 1.0 CA B:GLU123 4.3 56.6 1.0 CB B:GLU123 4.4 52.2 1.0 CD B:ARG103 4.4 46.3 1.0 N B:GLU124 4.5 59.6 1.0 O B:VAL121 4.6 47.3 1.0 CD B:GLU123 4.6 62.5 1.0 CZ B:ARG103 4.7 59.4 1.0 OE2 B:GLU123 4.8 77.2 1.0 CB B:ARG103 4.8 38.9 1.0 CG B:ARG103 4.9 49.9 1.0 N B:SER122 4.9 47.0 1.0 C B:GLU123 4.9 63.1 1.0 NE2 B:HIS104 4.9 52.1 1.0 O1P B:AMP201 5.0 78.1 0.8

P.Neumann, P.Kloskowski, R.Ficner. Computer-Aided Design of A Cyclic Di-Amp Synthesizing Enzyme Cdaa Inhibitor. Microlife V. 4 AD021 2023.
ISSN: ISSN 2633-6693
PubMed: 37223749
DOI: 10.1093/FEMSML/UQAD021