Chlorine in PDB 8c4r: Cdaa-Adenine Complex

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

The structure of Cdaa-Adenine Complex, PDB code: 8c4r 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)	40.59 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.74, 64.58, 129.65, 90, 90, 90
R / Rfree (%)	19.7 / 23.6

The binding sites of Chlorine atom in the Cdaa-Adenine Complex (pdb code 8c4r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Cdaa-Adenine Complex, PDB code: 8c4r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Cdaa-Adenine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cdaa-Adenine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:53.6 occ:0.89 O A:HOH321 2.9 64.4 0.9 N A:GLU123 3.3 44.6 1.0 NH1 A:ARG103 3.4 51.8 1.0 O A:HOH391 3.5 63.1 1.0 CA A:SER122 3.7 41.9 1.0 CG A:GLU123 3.8 54.6 1.0 CE1 A:HIS104 4.0 39.1 1.0 C A:SER122 4.0 42.6 1.0 OG A:SER122 4.0 44.2 1.0 CB A:SER122 4.2 42.1 1.0 ND1 A:HIS104 4.2 39.1 1.0 CB A:GLU123 4.3 51.1 1.0 CA A:GLU123 4.3 49.2 1.0 OE2 A:GLU123 4.3 61.9 1.0 O A:VAL121 4.4 42.0 1.0 CD A:ARG103 4.4 44.0 1.0 N A:GLU124 4.5 52.3 1.0 CZ A:ARG103 4.6 51.6 1.0 O A:HOH399 4.6 72.4 1.0 CD A:GLU123 4.6 59.1 1.0 CB A:ARG103 4.7 41.3 1.0 CG A:GLU124 4.7 62.1 1.0 CG A:ARG103 4.8 43.5 1.0 N A:SER122 4.8 41.2 1.0 O A:HOH317 4.8 54.7 1.0 CA A:GLY101 4.9 47.9 1.0 C A:GLU123 4.9 51.6 1.0 NE A:ARG103 4.9 48.2 1.0 N A:GLY101 5.0 49.4 1.0

Chlorine binding site 2 out of 4 in the Cdaa-Adenine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cdaa-Adenine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:103.5 occ:1.00 O A:HOH326 2.5 73.7 1.0 CD A:ARG4 3.9 83.6 1.0 O A:SER3 3.9 84.2 1.0 C A:SER3 4.2 83.1 1.0 CG A:ARG4 4.5 81.6 1.0 CA A:SER3 4.6 85.6 1.0 N A:ARG4 4.6 79.5 1.0 NH1 A:ARG4 4.7 85.2 1.0 CA A:ARG4 4.9 75.9 1.0 O A:HOH407 4.9 79.2 1.0

Chlorine binding site 3 out of 4 in the Cdaa-Adenine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cdaa-Adenine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:54.9 occ:0.69 OG B:SER56 2.9 43.8 1.0 CG B:GLN57 3.7 38.3 1.0 CB B:SER56 3.8 38.7 1.0 CD1 B:ILE60 3.8 37.4 1.0 CD B:GLN57 4.0 41.5 1.0 N B:GLN57 4.0 36.7 1.0 C B:SER56 4.2 37.6 1.0 CA B:GLN57 4.3 36.7 1.0 NE2 B:GLN57 4.3 45.7 1.0 OE1 B:GLN57 4.4 41.3 1.0 O B:SER56 4.6 36.9 1.0 CB B:GLN57 4.6 38.3 1.0 CA B:SER56 4.6 36.6 1.0 CG A:PRO68 4.9 43.3 1.0 CB A:PRO68 4.9 42.8 1.0

Chlorine binding site 4 out of 4 in the Cdaa-Adenine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cdaa-Adenine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:55.0 occ:0.95 O B:HOH358 2.3 67.7 0.7 O B:HOH383 3.1 58.5 1.0 NH1 B:ARG103 3.2 53.6 1.0 N B:GLU123 3.3 47.7 1.0 CA B:SER122 3.7 43.1 1.0 CE1 B:HIS104 3.7 43.5 1.0 CG B:GLU123 3.9 56.2 1.0 OG B:SER122 4.0 45.8 1.0 C B:SER122 4.0 45.7 1.0 ND1 B:HIS104 4.1 42.5 1.0 CB B:SER122 4.2 45.0 1.0 CA B:GLU123 4.3 49.7 1.0 CB B:GLU123 4.3 52.6 1.0 CZ B:ARG103 4.4 54.2 1.0 N B:GLU124 4.5 53.3 1.0 CD B:ARG103 4.5 52.6 1.0 O B:VAL121 4.5 40.4 1.0 OE2 B:GLU123 4.6 60.7 1.0 CG B:GLU124 4.7 61.8 1.0 N B:GLY101 4.7 56.2 1.0 CD B:GLU123 4.8 59.4 1.0 CA B:GLY101 4.8 54.1 1.0 CB B:ARG103 4.9 43.0 1.0 C B:GLU123 4.9 51.8 1.0 N B:SER122 4.9 41.7 1.0 NE B:ARG103 4.9 54.1 1.0 O B:HOH366 4.9 71.5 1.0 NE2 B:HIS104 5.0 43.5 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