Chlorine in PDB 3v4k: First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G

The structure of First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G, PDB code: 3v4k was solved by S.M.D.Shandilya, A.Ali, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.75 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.190, 72.170, 96.810, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.5

The structure of First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G (pdb code 3v4k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G, PDB code: 3v4k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:13.7 occ:1.00 NE A:ARG215 3.2 12.2 1.0 N A:ARG215 3.3 14.1 1.0 CA A:ARG213 3.5 14.4 1.0 CB A:ARG215 3.5 13.2 1.0 O A:VAL212 3.6 14.8 1.0 NH1 A:ARG215 3.6 12.6 1.0 N A:GLY214 3.6 14.8 1.0 CZ2 A:TRP285 3.7 12.9 1.0 C A:ARG213 3.7 14.7 1.0 CA A:ARG215 3.8 13.7 1.0 CZ A:ARG215 3.9 12.0 1.0 CG A:ARG215 4.0 13.0 1.0 O A:HOH79 4.0 25.4 1.0 CD A:ARG213 4.0 15.7 1.0 O A:ARG215 4.1 13.4 1.0 CD A:ARG215 4.2 12.8 1.0 C A:ARG215 4.2 14.3 1.0 CH2 A:TRP285 4.3 12.9 1.0 C A:VAL212 4.3 14.2 1.0 N A:ARG213 4.3 13.5 1.0 C A:GLY214 4.4 14.6 1.0 CB A:ARG213 4.4 15.0 1.0 O A:ARG213 4.5 15.7 1.0 CA A:GLY214 4.6 15.2 1.0 CE2 A:TRP285 4.8 12.9 1.0 CG A:ARG213 4.8 15.5 1.0

Chlorine binding site 2 out of 2 in the First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:15.7 occ:1.00 NE B:ARG215 3.2 13.1 1.0 N B:ARG215 3.4 14.6 1.0 CA B:ARG213 3.6 16.9 1.0 NH1 B:ARG215 3.6 14.2 1.0 CB B:ARG215 3.6 13.5 1.0 CZ2 B:TRP285 3.7 12.0 1.0 N B:GLY214 3.7 16.2 1.0 O B:HOH424 3.8 31.8 1.0 O B:VAL212 3.8 18.4 1.0 C B:ARG213 3.8 16.8 1.0 CZ B:ARG215 3.8 13.2 1.0 CD B:ARG213 3.9 21.5 1.0 CA B:ARG215 4.0 13.8 1.0 CG B:ARG215 4.0 13.7 1.0 CH2 B:TRP285 4.1 12.3 1.0 O B:ARG215 4.2 15.9 1.0 CD B:ARG215 4.2 13.5 1.0 C B:ARG215 4.4 14.9 1.0 CB B:ARG213 4.4 18.5 1.0 N B:ARG213 4.4 16.6 1.0 C B:VAL212 4.5 17.1 1.0 C B:GLY214 4.5 15.7 1.0 O B:ARG213 4.6 18.3 1.0 CA B:GLY214 4.6 16.5 1.0 CG B:ARG213 4.8 20.1 1.0 NE B:ARG213 4.8 24.1 1.0 CE2 B:TRP285 4.8 12.0 1.0

M.Li, S.M.Shandilya, M.A.Carpenter, A.Rathore, W.L.Brown, A.L.Perkins, D.A.Harki, J.Solberg, D.J.Hook, K.K.Pandey, M.A.Parniak, J.R.Johnson, N.J.Krogan, M.Somasundaran, A.Ali, C.A.Schiffer, R.S.Harris. First-in-Class Small Molecule Inhibitors of the Single-Strand Dna Cytosine Deaminase APOBEC3G. Acs Chem.Biol. V. 7 506 2012.
ISSN: ISSN 1554-8929
PubMed: 22181350
DOI: 10.1021/CB200440Y