Chlorine in PDB 8c4j: Cdaa-Compound 4 Complex

All present enzymatic activity of Cdaa-Compound 4 Complex:
2.7.7.85;

The structure of Cdaa-Compound 4 Complex, PDB code: 8c4j 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)	38.94 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.82, 64.55, 129.68, 90, 90, 90
R / Rfree (%)	21.6 / 24.1

The binding sites of Chlorine atom in the Cdaa-Compound 4 Complex (pdb code 8c4j). 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-Compound 4 Complex, PDB code: 8c4j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Cdaa-Compound 4 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cdaa-Compound 4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:62.7 occ:1.00 N A:GLU123 3.3 58.1 1.0 NH1 A:ARG103 3.5 61.8 1.0 CA A:SER122 3.6 53.7 1.0 OG A:SER122 3.8 58.4 1.0 CG A:GLU123 3.9 70.3 1.0 C A:SER122 4.0 56.4 1.0 CE1 A:HIS104 4.0 50.1 1.0 OE1 A:GLU124 4.0 95.5 1.0 CB A:SER122 4.1 55.6 1.0 ND1 A:HIS104 4.2 50.1 1.0 CA A:GLU123 4.4 61.9 1.0 O A:VAL121 4.4 49.8 1.0 N A:GLU124 4.4 66.0 1.0 CB A:GLU123 4.5 65.0 1.0 CD A:ARG103 4.5 53.6 1.0 OE2 A:GLU123 4.6 89.0 1.0 CB A:ARG103 4.7 47.8 1.0 CZ A:ARG103 4.7 62.4 1.0 CD A:GLU123 4.7 75.9 1.0 CG A:ARG103 4.8 57.8 1.0 N A:SER122 4.8 51.7 1.0 CA A:GLY101 4.9 54.7 1.0 C A:GLU123 4.9 66.1 1.0 N A:GLY101 5.0 54.1 1.0

Chlorine binding site 2 out of 3 in the Cdaa-Compound 4 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cdaa-Compound 4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:63.8 occ:0.82 OG B:SER56 3.1 50.1 1.0 CB B:SER56 3.9 44.4 1.0 CD1 B:ILE60 3.9 46.8 1.0 CG B:GLN57 4.2 46.9 1.0 CD B:GLN57 4.4 48.9 1.0 N B:GLN57 4.5 43.0 1.0 C B:SER56 4.5 42.8 1.0 NE2 B:GLN57 4.7 56.3 1.0 OE1 B:GLN57 4.7 48.5 1.0 CA B:GLN57 4.8 41.8 1.0 CA B:SER56 4.9 42.3 1.0 O B:SER56 4.9 40.6 1.0 CB B:LYS18 4.9 46.7 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cdaa-Compound 4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:49.5 occ:0.83 NH1 B:ARG103 3.2 56.6 1.0 N B:GLU123 3.3 51.0 1.0 CA B:SER122 3.7 49.5 1.0 OG B:SER122 3.8 51.1 1.0 CE1 B:HIS104 3.8 50.9 1.0 CG B:GLU123 3.8 61.5 1.0 CD B:ARG103 3.8 48.1 1.0 CG B:ARG103 3.9 48.5 1.0 C B:SER122 4.0 50.2 1.0 CB B:SER122 4.1 49.3 1.0 ND1 B:HIS104 4.1 52.7 1.0 CZ B:ARG103 4.3 56.1 1.0 CA B:GLU123 4.3 53.4 1.0 CB B:GLU123 4.4 55.1 1.0 N B:GLU124 4.5 57.5 1.0 CA B:GLY101 4.5 65.3 1.0 NE B:ARG103 4.5 52.0 1.0 N B:GLY101 4.6 65.4 1.0 O B:VAL121 4.6 42.1 1.0 CD B:GLU123 4.7 66.1 1.0 CG B:GLU124 4.7 67.7 1.0 OE1 B:GLU123 4.8 65.7 1.0 C B:GLU123 4.9 57.1 1.0 N B:SER122 4.9 45.4 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