Calcium in PDB 3pw7: Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp

All present enzymatic activity of Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp:
2.7.7.7;

The structure of Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp, PDB code: 3pw7 was solved by S.Banerjee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.52 / 2.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	52.151, 99.793, 52.124, 75.02, 70.95, 80.91
R / Rfree (%)	23.9 / 28.4

The binding sites of Calcium atom in the Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp (pdb code 3pw7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp, PDB code: 3pw7:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca345 b:78.0 occ:1.00 O2G A:DCP400 2.7 88.9 1.0 OH A:TYR51 2.8 51.8 1.0 NH2 A:ARG54 2.9 47.7 1.0 O2B A:DCP400 3.3 93.1 1.0 NH1 A:ARG54 3.3 49.9 1.0 CE A:LYS162 3.4 50.7 1.0 NZ A:LYS162 3.5 52.0 1.0 CZ A:ARG54 3.6 50.2 1.0 CZ A:TYR51 3.8 50.3 1.0 PG A:DCP400 4.0 90.2 1.0 O3G A:DCP400 4.1 88.3 1.0 N A:TYR13 4.1 29.5 1.0 CD A:LYS162 4.2 49.8 1.0 O3A A:DCP400 4.4 95.0 1.0 PB A:DCP400 4.4 94.5 1.0 CE1 A:TYR51 4.4 48.6 1.0 O3B A:DCP400 4.5 92.3 1.0 CE2 A:TYR51 4.7 50.7 1.0 CA A:TYR13 4.7 29.3 1.0 CG A:LYS162 4.9 49.5 1.0 NE A:ARG54 4.9 50.2 1.0

Calcium binding site 2 out of 2 in the Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Ternary Complex of Aflatoxin B1 Adduct Modified Dna (AFB1-N7-Gua) with Dna Polymerase IV and Incoming Dctp within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca345 b:84.5 occ:1.00 O E:ILE189 2.7 71.3 1.0 O E:ALA184 2.9 72.6 1.0 C E:ALA184 3.5 71.4 1.0 C E:ILE189 3.9 71.1 1.0 CA E:ALA184 4.1 72.1 1.0 N E:ASP185 4.2 70.2 1.0 O E:GLY190 4.2 77.3 1.0 O E:VAL186 4.4 62.3 1.0 CA E:ASP185 4.5 68.9 1.0 CA E:GLY190 4.5 75.5 1.0 OP2 G:DT358 4.6 81.4 1.0 N E:GLY190 4.7 72.8 1.0 C E:ASP185 4.8 67.7 1.0 CB E:ALA184 4.8 71.7 1.0 N E:VAL186 4.8 66.2 1.0 C E:GLY190 4.8 77.1 1.0 CA E:ILE189 4.9 69.4 1.0 O3' G:DT357 4.9 80.6 1.0

S.Banerjee, K.L.Brown, M.Egli, M.P.Stone. Bypass of Aflatoxin B(1) Adducts By the Sulfolobus Solfataricus Dna Polymerase IV. J.Am.Chem.Soc. V. 133 12556 2011.
ISSN: ISSN 0002-7863
PubMed: 21790157
DOI: 10.1021/JA2015668