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Magnesium in PDB 7owf: Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp

Enzymatic activity of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp

All present enzymatic activity of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp:
2.7.7.7;

Protein crystallography data

The structure of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp, PDB code: 7owf was solved by K.Betz, S.G.Srivatsan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.71 / 1.91
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 110.175, 110.175, 91.296, 90, 90, 120
R / Rfree (%) 19.5 / 24.1

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp (pdb code 7owf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp, PDB code: 7owf:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 7owf

Go back to Magnesium Binding Sites List in 7owf
Magnesium binding site 1 out of 3 in the Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg901

b:42.1
occ:1.00
OD2 A:ASP785 2.0 50.1 1.0
O9 A:2IU903 2.1 59.3 1.0
OD1 A:ASP610 2.1 53.7 1.0
O6 A:2IU903 2.2 59.9 1.0
O3 A:2IU903 2.2 56.0 1.0
O A:TYR611 2.2 64.3 1.0
CG A:ASP785 3.1 52.8 1.0
P1 A:2IU903 3.2 57.6 1.0
CG A:ASP610 3.3 53.7 1.0
C A:TYR611 3.4 65.2 1.0
P2 A:2IU903 3.4 66.0 1.0
P A:2IU903 3.4 59.1 1.0
O5 A:2IU903 3.5 56.2 1.0
MG A:MG902 3.5 47.1 1.0
OD1 A:ASP785 3.5 45.4 1.0
O8 A:2IU903 3.6 63.6 1.0
H A:GLN613 3.8 73.2 1.0
HG22 A:ILE614 3.9 61.5 1.0
OD2 A:ASP610 3.9 55.8 1.0
H A:TYR611 3.9 69.2 1.0
N A:TYR611 3.9 57.6 1.0
HA A:SER612 4.0 77.6 1.0
H A:ILE614 4.0 68.1 1.0
O11 A:2IU903 4.1 71.6 1.0
C4 A:2IU903 4.2 49.4 1.0
O2 A:2IU903 4.2 53.3 1.0
HB2 A:TYR611 4.2 70.6 1.0
CA A:TYR611 4.2 60.0 1.0
O A:HOH1063 4.3 52.2 1.0
HB A:ILE614 4.3 63.9 1.0
N A:GLN613 4.3 61.0 1.0
C A:ASP610 4.4 53.8 1.0
N A:SER612 4.4 63.2 1.0
CB A:ASP785 4.4 46.5 1.0
HB2 A:ASP785 4.4 55.8 1.0
O7 A:2IU903 4.5 60.6 1.0
HG21 A:ILE614 4.5 61.5 1.0
CA A:SER612 4.5 64.7 1.0
CB A:ASP610 4.5 53.6 1.0
CG2 A:ILE614 4.5 51.2 1.0
O4 A:2IU903 4.5 50.0 1.0
O10 A:2IU903 4.6 63.0 1.0
C A:SER612 4.7 61.6 1.0
CB A:TYR611 4.7 58.9 1.0
HB3 A:ASP610 4.7 64.3 1.0
O A:ASP785 4.7 50.4 1.0
O A:HOH1041 4.7 57.4 1.0
N A:ILE614 4.8 56.8 1.0
O A:ASP610 4.8 55.9 1.0
HB3 A:ASP785 4.8 55.8 1.0
HA A:ASP610 4.8 63.0 1.0
HB3 A:TYR611 4.9 70.6 1.0
CA A:ASP610 4.9 52.5 1.0
CB A:ILE614 4.9 53.3 1.0
HA A:GLN613 5.0 73.7 1.0

Magnesium binding site 2 out of 3 in 7owf

Go back to Magnesium Binding Sites List in 7owf
Magnesium binding site 2 out of 3 in the Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg902

b:47.1
occ:1.00
OD1 A:ASP785 2.1 45.4 1.0
O A:HOH1041 2.2 57.4 1.0
OD2 A:ASP610 2.2 55.8 1.0
O3 A:2IU903 2.3 56.0 1.0
O A:HOH1014 2.4 52.1 1.0
CG A:ASP610 2.9 53.7 1.0
OD1 A:ASP610 3.0 53.7 1.0
H3'2 B:DOC112 3.1 61.1 1.0
CG A:ASP785 3.1 52.8 1.0
HB2 A:GLU786 3.3 61.2 1.0
OD2 A:ASP785 3.4 50.1 1.0
P A:2IU903 3.5 59.1 1.0
MG A:MG901 3.5 42.1 1.0
O4 A:2IU903 3.8 50.0 1.0
O A:HOH1063 3.8 52.2 1.0
H5' B:DOC112 3.8 58.5 1.0
C3' B:DOC112 4.0 51.0 1.0
OE1 A:GLU786 4.1 59.6 1.0
O2 A:2IU903 4.1 53.3 1.0
CB A:GLU786 4.1 51.0 1.0
HZ3 A:LYS831 4.1 78.1 1.0
HB3 A:GLU786 4.1 61.2 1.0
H4' B:DOC112 4.2 60.7 1.0
H A:ASP785 4.3 49.3 1.0
H3'1 B:DOC112 4.3 61.1 1.0
CB A:ASP610 4.3 53.6 1.0
C4 A:2IU903 4.4 49.4 1.0
O9 A:2IU903 4.4 59.3 1.0
C4' B:DOC112 4.4 50.5 1.0
O A:ASP785 4.4 50.4 1.0
CB A:ASP785 4.4 46.5 1.0
C A:ASP785 4.5 46.7 1.0
HB2 A:ASP610 4.5 64.3 1.0
C5' B:DOC112 4.5 48.7 1.0
O A:VAL783 4.6 41.9 1.0
HZ1 A:LYS831 4.7 78.1 1.0
HA A:ASP610 4.7 63.0 1.0
N A:GLU786 4.8 44.6 1.0
HB3 A:ASP785 4.8 55.8 1.0
NZ A:LYS831 4.8 65.0 1.0
O5 A:2IU903 4.8 56.2 1.0
CA A:ASP785 4.9 51.5 1.0
CD A:GLU786 4.9 58.1 1.0
HB3 A:ASP610 5.0 64.3 1.0
CA A:GLU786 5.0 45.3 1.0
N A:ASP785 5.0 41.1 1.0
H2'' B:DOC112 5.0 53.7 1.0
HZ2 A:LYS831 5.0 78.1 1.0
HZ2 A:LYS663 5.0 72.5 1.0

Magnesium binding site 3 out of 3 in 7owf

Go back to Magnesium Binding Sites List in 7owf
Magnesium binding site 3 out of 3 in the Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Klentaq Dna Polymerase in A Ternary Complex with Primer/Template and the Fluorescent Nucleotide Analog Bfdutp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg202

b:72.7
occ:1.00
OP2 B:DA102 2.0 85.7 1.0
H8 B:DA102 2.7 92.7 1.0
O5' B:DA102 2.8 87.3 1.0
P B:DA102 3.0 95.7 1.0
H2' B:DG101 3.1 97.0 1.0
H3' B:DG101 3.3 103.7 1.0
H3' B:DA102 3.4 97.8 1.0
H2'' B:DG101 3.4 97.0 1.0
C2' B:DG101 3.5 80.9 1.0
H2' B:DA102 3.5 96.2 1.0
C8 B:DA102 3.6 77.2 1.0
C3' B:DG101 3.7 86.4 1.0
O3' B:DG101 3.8 88.0 1.0
C5' B:DA102 4.0 85.2 1.0
C3' B:DA102 4.1 81.5 1.0
C2' B:DA102 4.1 80.2 1.0
O4' B:DA102 4.1 79.1 1.0
C4' B:DA102 4.3 81.3 1.0
OP1 B:DA102 4.4 91.0 1.0
N9 B:DA102 4.4 78.1 1.0
N7 B:DA102 4.5 74.4 1.0
H5' B:DA102 4.5 102.2 1.0
C1' B:DA102 4.5 78.0 1.0
H5'' B:DA102 4.7 102.2 1.0
H5 B:DC103 4.9 82.8 1.0
H2'' B:DA102 5.0 96.2 1.0

Reference:

P.Ghosh, H.M.Kropp, K.Betz, S.Ludmann, K.Diederichs, A.Marx, S.G.Srivatsan. Microenvironment-Sensitive Fluorescent Nucleotide Probes From Benzofuran, Benzothiophene, and Selenophene As Substrates For Dna Polymerases. J.Am.Chem.Soc. V. 144 10556 2022.
ISSN: ESSN 1520-5126
PubMed: 35666775
DOI: 10.1021/JACS.2C03454
Page generated: Thu Oct 3 03:36:11 2024

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