Chlorine in PDB 8c4m: Cdaa-Adenosine Complex

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

The structure of Cdaa-Adenosine Complex, PDB code: 8c4m 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)	45.71 / 1.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.14, 64.52, 129.55, 90, 90, 90
R / Rfree (%)	20.6 / 24.9

The binding sites of Chlorine atom in the Cdaa-Adenosine Complex (pdb code 8c4m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Cdaa-Adenosine Complex, PDB code: 8c4m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Cdaa-Adenosine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cdaa-Adenosine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:63.0 occ:1.00 N A:GLU123 3.0 49.5 1.0 NH1 A:ARG103 3.4 48.4 1.0 CB A:GLU123 3.5 58.6 1.0 CA A:SER122 3.7 41.7 1.0 C A:SER122 3.8 43.7 1.0 CA A:GLU123 3.8 54.5 1.0 CE1 A:HIS104 3.9 36.9 1.0 CD A:ARG103 4.1 41.7 1.0 OG A:SER122 4.1 42.6 1.0 ND1 A:HIS104 4.2 36.9 1.0 O A:VAL121 4.3 38.4 1.0 CB A:SER122 4.4 41.9 1.0 CB A:ARG103 4.4 39.9 1.0 CG A:ARG103 4.4 42.1 1.0 OE1 A:GLU123 4.5 63.0 1.0 CZ A:ARG103 4.5 47.8 1.0 O A:HOH340 4.6 63.2 1.0 N A:GLU124 4.6 57.5 1.0 C A:GLU123 4.8 56.2 1.0 CG A:GLU123 4.8 61.2 1.0 CA A:GLY101 4.8 46.0 1.0 NE A:ARG103 4.8 45.2 1.0 N A:SER122 4.8 39.1 1.0 O5' A:ADN201 4.8 72.1 1.0 N A:GLY101 4.9 46.7 1.0 C A:VAL121 5.0 37.7 1.0

Chlorine binding site 2 out of 3 in the Cdaa-Adenosine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cdaa-Adenosine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:56.5 occ:0.80 OG B:SER56 2.9 40.3 1.0 CG B:GLN57 3.7 36.2 1.0 CB B:SER56 3.8 38.1 1.0 CD1 B:ILE60 3.8 33.9 1.0 N B:GLN57 4.0 32.9 1.0 CD B:GLN57 4.1 38.3 1.0 C B:SER56 4.2 35.2 1.0 CA B:GLN57 4.3 33.4 1.0 CE B:LYS18 4.3 58.5 1.0 OE1 B:GLN57 4.4 36.9 1.0 O B:SER56 4.6 35.0 1.0 NZ B:LYS18 4.6 61.5 1.0 NE2 B:GLN57 4.6 42.8 1.0 CA B:SER56 4.6 35.3 1.0 CB B:GLN57 4.6 34.8 1.0 CG A:PRO68 4.9 42.7 1.0 CB A:PRO68 5.0 43.5 1.0

Chlorine binding site 3 out of 3 in the Cdaa-Adenosine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cdaa-Adenosine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:46.3 occ:0.81 NH1 B:ARG103 3.1 45.5 1.0 N B:GLU123 3.4 43.0 1.0 O B:HOH360 3.7 72.6 1.0 CA B:SER122 3.7 39.4 1.0 CG B:GLU123 3.8 49.3 1.0 CD B:ARG103 3.8 41.8 1.0 CE1 B:HIS104 3.8 39.7 1.0 CG B:ARG103 3.9 40.9 1.0 OG B:SER122 3.9 39.9 1.0 ND1 B:HIS104 4.1 40.7 1.0 C B:SER122 4.1 41.6 1.0 CB B:SER122 4.2 39.7 1.0 CZ B:ARG103 4.2 44.5 1.0 CA B:GLU123 4.4 45.0 1.0 CB B:GLU123 4.4 46.3 1.0 NE B:ARG103 4.4 42.5 1.0 CA B:GLY101 4.5 52.8 1.0 N B:GLU124 4.5 49.3 1.0 OE2 B:GLU123 4.6 52.6 1.0 O B:VAL121 4.6 36.9 1.0 N B:GLY101 4.6 54.8 1.0 CG B:GLU124 4.6 60.9 1.0 CD B:GLU123 4.7 52.2 1.0 O B:HOH379 4.7 63.0 1.0 N B:SER122 4.9 38.0 1.0 C B:GLU123 5.0 47.4 1.0

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