Magnesium in PDB 4q44: Polymerase-Damaged Dna Complex

All present enzymatic activity of Polymerase-Damaged Dna Complex:
2.7.7.7;

The structure of Polymerase-Damaged Dna Complex, PDB code: 4q44 was solved by D.T.Nair, J.Kottur, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.21 / 2.71
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	86.655, 56.934, 110.396, 90.00, 94.66, 90.00
R / Rfree (%)	22.5 / 27

The binding sites of Magnesium atom in the Polymerase-Damaged Dna Complex (pdb code 4q44). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Polymerase-Damaged Dna Complex, PDB code: 4q44:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Polymerase-Damaged Dna Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Polymerase-Damaged Dna Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:46.2 occ:1.00 OD1 A:ASP8 1.9 54.4 1.0 O2B A:1FZ401 2.0 56.1 1.0 O1A A:1FZ401 2.1 54.9 1.0 OD2 A:ASP103 2.2 59.9 1.0 O A:MET9 2.3 56.6 1.0 O1G A:1FZ401 2.7 56.8 1.0 CG A:ASP8 3.1 59.5 1.0 PB A:1FZ401 3.3 53.8 1.0 PA A:1FZ401 3.4 54.1 1.0 CG A:ASP103 3.4 60.1 1.0 C A:MET9 3.4 56.2 1.0 MG A:MG403 3.6 60.3 1.0 OD2 A:ASP8 3.7 61.8 1.0 N3A A:1FZ401 3.8 63.6 1.0 N A:MET9 3.8 62.0 1.0 PG A:1FZ401 3.8 64.3 1.0 OD1 A:ASP103 4.0 58.5 1.0 C5' A:1FZ401 4.0 49.6 1.0 O3B A:1FZ401 4.0 62.9 1.0 CA A:MET9 4.1 58.8 1.0 O5' A:1FZ401 4.2 58.5 1.0 C A:ASP8 4.3 58.6 1.0 CB A:ASP8 4.3 58.8 1.0 O3G A:1FZ401 4.3 61.5 1.0 O1B A:1FZ401 4.5 56.2 1.0 N A:ASP10 4.5 60.5 1.0 O2A A:1FZ401 4.5 54.4 1.0 CB A:MET9 4.5 62.7 1.0 CB A:ASP103 4.5 62.5 1.0 CA A:ASP8 4.6 60.4 1.0 O A:HOH502 4.6 54.8 1.0 OE2 A:GLU104 4.7 58.3 1.0 N A:CYS11 4.7 62.1 1.0 CA A:ASP10 4.8 61.0 1.0 O A:ASP103 4.9 59.8 1.0 O A:ASP8 4.9 56.5 1.0 CB A:PHE12 4.9 59.1 1.0 N A:PHE12 4.9 63.0 1.0

Magnesium binding site 2 out of 4 in the Polymerase-Damaged Dna Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Polymerase-Damaged Dna Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:60.3 occ:1.00 OE2 A:GLU104 2.0 58.3 1.0 O C:HOH901 2.1 58.8 1.0 OD2 A:ASP8 2.2 61.8 1.0 O1A A:1FZ401 2.6 54.9 1.0 O A:HOH502 2.8 54.8 1.0 CG A:ASP8 3.0 59.5 1.0 CD A:GLU104 3.1 55.9 1.0 OD1 A:ASP8 3.2 54.4 1.0 O2A A:1FZ401 3.3 54.4 1.0 PA A:1FZ401 3.5 54.1 1.0 MG A:MG402 3.6 46.2 1.0 CG A:GLU104 3.8 58.0 1.0 O A:HOH504 3.9 55.8 1.0 OE1 A:GLU104 3.9 59.0 1.0 O A:HOH507 4.1 47.0 1.0 O1G A:1FZ401 4.2 56.8 1.0 O5' C:DC873 4.2 48.0 1.0 C3' C:DC873 4.3 46.6 1.0 O3' C:DC873 4.4 51.8 1.0 OP2 C:DC873 4.4 57.4 1.0 CB A:ASP8 4.5 58.8 1.0 NZ A:LYS150 4.5 65.0 1.0 CE A:LYS150 4.6 61.5 1.0 OD2 A:ASP103 4.6 59.9 1.0 P C:DC873 4.7 54.5 1.0 O5' A:1FZ401 4.7 58.5 1.0 N3A A:1FZ401 4.7 63.6 1.0 OD1 A:ASP103 4.8 58.5 1.0 OP1 C:DC873 4.8 58.5 1.0 C5' C:DC873 4.9 46.3 1.0 O2B A:1FZ401 4.9 56.1 1.0

Magnesium binding site 3 out of 4 in the Polymerase-Damaged Dna Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Polymerase-Damaged Dna Complex within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg402 b:39.9 occ:1.00 O F:MET9 2.0 53.1 1.0 O2B F:1FZ401 2.0 57.7 1.0 OD2 F:ASP103 2.1 59.2 1.0 OD1 F:ASP8 2.4 61.2 1.0 O2A F:1FZ401 2.6 53.2 1.0 C F:MET9 3.2 53.9 1.0 CG F:ASP103 3.3 51.9 1.0 O1G F:1FZ401 3.4 48.9 1.0 CG F:ASP8 3.4 58.6 1.0 PB F:1FZ401 3.5 51.6 1.0 MG F:MG403 3.5 63.6 1.0 N F:MET9 3.7 51.6 1.0 CA F:MET9 3.9 51.6 1.0 PA F:1FZ401 3.9 51.9 1.0 OD2 F:ASP8 3.9 70.0 1.0 CB F:ASP103 4.1 50.6 1.0 O2G F:1FZ401 4.1 47.0 1.0 C F:ASP8 4.1 48.4 1.0 N3A F:1FZ401 4.1 61.2 1.0 PG F:1FZ401 4.1 50.0 1.0 CB F:MET9 4.2 43.3 1.0 C5' F:1FZ401 4.3 49.5 1.0 N F:ASP10 4.3 49.1 1.0 OD1 F:ASP103 4.3 54.1 1.0 O3B F:1FZ401 4.4 62.5 1.0 O F:HOH529 4.4 57.0 1.0 O1B F:1FZ401 4.4 55.2 1.0 O F:HOH524 4.5 61.2 1.0 CB F:PHE12 4.5 53.5 1.0 N F:PHE12 4.5 56.6 1.0 N F:CYS11 4.6 48.4 1.0 O F:ASP8 4.6 49.6 1.0 CA F:ASP10 4.6 51.7 1.0 O5' F:1FZ401 4.6 51.9 1.0 CB F:ASP8 4.6 48.9 1.0 CA F:ASP8 4.7 54.2 1.0 C F:ASP10 4.7 46.9 1.0 NZ F:LYS157 4.8 59.8 1.0 CG F:GLU104 4.9 59.2 1.0 OE2 F:GLU104 4.9 61.2 1.0

Magnesium binding site 4 out of 4 in the Polymerase-Damaged Dna Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Polymerase-Damaged Dna Complex within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg403 b:63.6 occ:1.00 OE2 F:GLU104 2.2 61.2 1.0 OD1 F:ASP103 2.4 54.1 1.0 CG F:GLU104 2.4 59.2 1.0 OD2 F:ASP103 2.4 59.2 1.0 O2A F:1FZ401 2.4 53.2 1.0 CD F:GLU104 2.6 63.8 1.0 CG F:ASP103 2.7 51.9 1.0 O3' H:DC873 2.7 53.2 1.0 OD1 F:ASP8 3.2 61.2 1.0 C3' H:DC873 3.3 52.4 1.0 O F:HOH529 3.3 57.0 1.0 MG F:MG402 3.5 39.9 1.0 PA F:1FZ401 3.5 51.9 1.0 C5' F:1FZ401 3.6 49.5 1.0 CB F:GLU104 3.7 48.7 1.0 OE1 F:GLU104 3.7 62.5 1.0 OG F:SER101 3.8 56.9 1.0 O5' F:1FZ401 3.9 51.9 1.0 O1A F:1FZ401 4.0 39.1 1.0 N F:GLU104 4.1 50.5 1.0 CB F:ASP103 4.1 50.6 1.0 CG F:ASP8 4.2 58.6 1.0 C4' H:DC873 4.4 55.2 1.0 C2' H:DC873 4.4 55.2 1.0 CA F:GLU104 4.4 50.6 1.0 C F:ASP103 4.5 49.3 1.0 O2B F:1FZ401 4.6 57.7 1.0 OD2 F:ASP8 4.7 70.0 1.0 C5' H:DC873 4.7 50.6 1.0 CA F:ASP103 4.8 51.3 1.0 O5' H:DC873 4.9 55.1 1.0 N3A F:1FZ401 4.9 61.2 1.0 CB F:SER101 5.0 55.1 1.0

J.Kottur, A.Sharma, K.R.Gore, N.Narayanan, B.Samanta, P.I.Pradeepkumar, D.T.Nair. Unique Structural Features in Dna Polymerase IV Enable Efficient Bypass of the N2 Adduct Induced By the Nitrofurazone Antibiotic Structure V. 23 56 2015.
ISSN: ISSN 0969-2126
PubMed: 25497730
DOI: 10.1016/J.STR.2014.10.019