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
|