Calcium in PDB 5i42: Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion

All present enzymatic activity of Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion:
2.7.7.49;

The structure of Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion, PDB code: 5i42 was solved by K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 3.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	90.151, 132.192, 139.658, 90.00, 97.15, 90.00
R / Rfree (%)	22.1 / 24.7

The binding sites of Calcium atom in the Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion (pdb code 5i42). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion, PDB code: 5i42:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:0.5 occ:1.00 O2B A:AZT602 2.2 0.6 1.0 O2G A:AZT602 2.2 1.0 1.0 O A:VAL111 2.3 0.2 1.0 O1A A:AZT602 2.3 0.1 1.0 OD2 A:ASP185 2.4 0.1 1.0 OD2 A:ASP110 2.4 0.1 1.0 O3A A:AZT602 2.7 0.5 1.0 PB A:AZT602 2.8 0.8 1.0 OD1 A:ASP110 2.9 0.4 1.0 PA A:AZT602 2.9 0.9 1.0 CG A:ASP110 3.0 0.5 1.0 PG A:AZT602 3.3 0.9 1.0 O3B A:AZT602 3.3 0.3 1.0 C A:VAL111 3.4 0.7 1.0 CG A:ASP185 3.6 0.4 1.0 C5' A:AZT602 3.7 0.5 1.0 O5' A:AZT602 3.7 0.3 1.0 O1B A:AZT602 4.1 0.9 1.0 O3G A:AZT602 4.1 0.5 1.0 N A:VAL111 4.1 0.4 1.0 O2A A:AZT602 4.1 0.1 1.0 N A:ASP113 4.2 1.0 1.0 N A:GLY112 4.2 0.5 1.0 CA A:GLY112 4.2 0.6 1.0 CA A:VAL111 4.3 0.2 1.0 CB A:ALA114 4.4 0.2 1.0 O1G A:AZT602 4.4 0.4 1.0 N A:ALA114 4.4 0.5 1.0 CB A:ASP185 4.5 0.3 1.0 CB A:ASP110 4.5 0.1 1.0 OD1 A:ASP185 4.5 0.1 1.0 C A:GLY112 4.6 0.4 1.0 C A:ASP110 4.9 0.3 1.0 CB A:VAL111 4.9 0.6 1.0 O3' E:DG34 4.9 0.8 1.0 CA A:ALA114 5.0 0.2 1.0

Calcium binding site 2 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Hiv-1 Reverse Transcriptase in Complex with A Dna Aptamer, Azttp, and Ca(2+) Ion within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca601 b:0.4 occ:1.00 O C:VAL111 2.1 0.8 1.0 O1A C:AZT602 2.3 0.3 1.0 O2B C:AZT602 2.3 0.1 1.0 OD2 C:ASP110 2.3 0.9 1.0 OD2 C:ASP185 2.4 0.1 1.0 O2G C:AZT602 2.5 0.7 1.0 PB C:AZT602 3.0 0.3 1.0 PA C:AZT602 3.1 0.3 1.0 O3A C:AZT602 3.1 0.1 1.0 CG C:ASP110 3.1 0.2 1.0 OD1 C:ASP110 3.2 0.8 1.0 C C:VAL111 3.3 0.2 1.0 PG C:AZT602 3.6 0.8 1.0 O3B C:AZT602 3.6 0.1 1.0 C5' C:AZT602 3.6 0.9 1.0 CG C:ASP185 3.7 1.0 1.0 O5' C:AZT602 3.8 0.9 1.0 N C:VAL111 4.1 0.7 1.0 N C:ASP113 4.1 0.4 1.0 N C:GLY112 4.2 0.8 1.0 CA C:GLY112 4.2 1.0 1.0 CA C:VAL111 4.2 0.4 1.0 O2A C:AZT602 4.3 0.8 1.0 O1B C:AZT602 4.3 0.1 1.0 CB C:ALA114 4.4 0.6 1.0 N C:ALA114 4.4 0.9 1.0 O3G C:AZT602 4.4 1.0 1.0 C C:GLY112 4.5 0.1 1.0 OD1 C:ASP185 4.5 0.8 1.0 CB C:ASP185 4.6 0.1 1.0 CB C:ASP110 4.6 0.2 1.0 O3' F:DG34 4.6 0.5 1.0 O1G C:AZT602 4.6 0.3 1.0 CB C:VAL111 4.8 0.7 1.0 C C:ASP110 4.9 0.7 1.0 CA C:ASP113 4.9 0.7 1.0 CA C:ALA114 5.0 0.8 1.0

K.Das, J.Balzarini, M.T.Miller, A.R.Maguire, J.J.Destefano, E.Arnold. Conformational States of Hiv-1 Reverse Transcriptase For Nucleotide Incorporation Vs Pyrophosphorolysis-Binding of Foscarnet. Acs Chem.Biol. V. 11 2158 2016.
ISSN: ESSN 1554-8937
PubMed: 27192549
DOI: 10.1021/ACSCHEMBIO.6B00187