Magnesium in PDB 8vhr: Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp

Enzymatic activity of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp

All present enzymatic activity of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp:
1.17.4.1;

Protein crystallography data

The structure of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp, PDB code: 8vhr was solved by M.A.Funk, C.M.Zimanyi, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.87 / 3.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 113.576, 141.078, 301.877, 90, 90, 90
R / Rfree (%) 19.7 / 24.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp (pdb code 8vhr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp, PDB code: 8vhr:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 8vhr

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Magnesium binding site 1 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:104.2
occ:1.00
O2A A:DTP801 2.1 170.9 1.0
O1G A:DTP801 2.1 159.9 1.0
O1A A:GTP803 2.1 156.3 1.0
O2B A:DTP801 2.1 144.7 1.0
O2G A:GTP803 2.1 166.4 1.0
O1B A:GTP803 2.1 148.9 1.0
PB A:GTP803 3.1 149.7 1.0
PB A:DTP801 3.2 141.5 1.0
PA A:GTP803 3.3 161.4 1.0
PA A:DTP801 3.3 168.8 1.0
PG A:DTP801 3.3 157.6 1.0
PG A:GTP803 3.4 172.4 1.0
O3A A:GTP803 3.5 227.2 1.0
O3A A:DTP801 3.6 81.0 1.0
O3B A:GTP803 3.6 242.1 1.0
O3B A:DTP801 3.6 93.0 1.0
O5' A:DTP801 4.0 152.9 1.0
O1G A:GTP803 4.1 172.2 1.0
O5' A:GTP803 4.2 145.2 1.0
O2G A:DTP801 4.2 164.0 1.0
C5' A:GTP803 4.4 140.2 1.0
NZ A:LYS9 4.4 146.4 1.0
O2A A:GTP803 4.5 166.7 1.0
O1A A:DTP801 4.5 168.0 1.0
O1B A:DTP801 4.5 127.2 1.0
C8 A:DTP801 4.5 191.9 1.0
O2B A:GTP803 4.5 150.3 1.0
O3G A:GTP803 4.5 176.8 1.0
O3G A:DTP801 4.5 154.5 1.0
NZ A:LYS91 4.7 140.2 1.0
N7 A:DTP801 5.0 195.3 1.0

Magnesium binding site 2 out of 8 in 8vhr

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Magnesium binding site 2 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg805

b:77.1
occ:1.00
O1G A:DTP804 2.1 115.5 1.0
O1A A:DTP804 2.1 117.0 1.0
O1B A:DTP804 2.1 126.7 1.0
PB A:DTP804 3.1 117.8 1.0
PA A:DTP804 3.2 107.2 1.0
PG A:DTP804 3.2 118.2 1.0
O3A A:DTP804 3.4 76.6 1.0
O3B A:DTP804 3.4 90.3 1.0
O5' A:DTP804 3.8 95.0 1.0
O3G A:DTP804 3.9 120.0 1.0
O A:ASP232 4.4 109.1 1.0
O2B A:DTP804 4.5 111.5 1.0
O2A A:DTP804 4.5 94.7 1.0
CB A:SER233 4.5 102.0 1.0
O2G A:DTP804 4.5 110.2 1.0
NH2 A:ARG262 4.6 111.4 1.0

Magnesium binding site 3 out of 8 in 8vhr

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Magnesium binding site 3 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:149.4
occ:1.00
O1G B:DTP801 2.1 132.1 1.0
O2B B:DTP801 2.1 135.3 1.0
O1A B:GTP803 2.1 144.1 1.0
O2G B:GTP803 2.1 164.4 1.0
O1B B:GTP803 2.1 157.0 1.0
O2A B:DTP801 2.1 150.9 1.0
PB B:GTP803 3.1 156.7 1.0
PB B:DTP801 3.1 130.2 1.0
PA B:GTP803 3.2 155.4 1.0
PG B:DTP801 3.3 142.1 1.0
PA B:DTP801 3.3 146.6 1.0
PG B:GTP803 3.4 162.3 1.0
O3A B:GTP803 3.4 198.4 1.0
O3B B:DTP801 3.5 147.4 1.0
O3B B:GTP803 3.5 157.5 1.0
O3A B:DTP801 3.5 128.6 1.0
O5' B:DTP801 4.0 151.0 1.0
O5' B:GTP803 4.0 189.5 1.0
O1G B:GTP803 4.2 162.2 1.0
O2G B:DTP801 4.2 147.8 1.0
C5' B:GTP803 4.2 181.6 1.0
NZ B:LYS9 4.3 144.4 1.0
O3G B:DTP801 4.4 148.9 1.0
O3G B:GTP803 4.4 162.8 1.0
O1B B:DTP801 4.4 127.4 1.0
O2A B:GTP803 4.4 163.7 1.0
O2B B:GTP803 4.4 155.8 1.0
O1A B:DTP801 4.5 149.3 1.0
C8 B:DTP801 4.6 159.5 1.0
NZ B:LYS91 5.0 157.3 1.0
CE B:LYS91 5.0 158.3 1.0

Magnesium binding site 4 out of 8 in 8vhr

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Magnesium binding site 4 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg805

b:53.2
occ:1.00
O1G B:DTP804 2.1 103.7 1.0
O1A B:DTP804 2.1 121.3 1.0
O1B B:DTP804 2.2 121.9 1.0
PB B:DTP804 3.1 106.7 1.0
PA B:DTP804 3.2 111.4 1.0
PG B:DTP804 3.3 105.7 1.0
O3A B:DTP804 3.4 67.4 1.0
O3B B:DTP804 3.5 72.6 1.0
O5' B:DTP804 3.8 79.0 1.0
O3G B:DTP804 4.0 107.2 1.0
O B:ASP232 4.3 119.0 1.0
O2A B:DTP804 4.5 105.2 1.0
O2B B:DTP804 4.5 97.6 1.0
NH2 B:ARG262 4.5 109.1 1.0
O2G B:DTP804 4.5 100.4 1.0
CB B:SER233 4.6 105.7 1.0
C5' B:DTP804 5.0 79.9 1.0

Magnesium binding site 5 out of 8 in 8vhr

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Magnesium binding site 5 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg802

b:161.3
occ:1.00
O2A C:DTP801 2.1 225.1 1.0
O2G C:GTP803 2.1 176.1 1.0
O1A C:GTP803 2.1 184.5 1.0
O2B C:DTP801 2.1 188.5 1.0
O1G C:DTP801 2.1 194.6 1.0
O1B C:GTP803 2.1 169.1 1.0
PB C:GTP803 3.1 164.3 1.0
PB C:DTP801 3.2 186.4 1.0
PA C:DTP801 3.3 220.8 1.0
PA C:GTP803 3.3 188.1 1.0
PG C:DTP801 3.3 195.9 1.0
PG C:GTP803 3.4 185.6 1.0
O3A C:DTP801 3.5 136.4 1.0
O3A C:GTP803 3.5 197.3 1.0
O3B C:DTP801 3.5 111.8 1.0
O3B C:GTP803 3.5 199.4 1.0
O5' C:DTP801 3.9 124.8 1.0
O1G C:GTP803 4.1 184.2 1.0
O5' C:GTP803 4.3 220.4 1.0
NZ C:LYS9 4.4 187.0 1.0
O2G C:DTP801 4.4 200.0 1.0
O3G C:DTP801 4.4 192.9 1.0
O2A C:GTP803 4.4 193.0 1.0
O1A C:DTP801 4.5 219.9 1.0
O3G C:GTP803 4.5 196.3 1.0
O1B C:DTP801 4.5 182.4 1.0
O2B C:GTP803 4.5 158.9 1.0
C8 C:DTP801 4.5 153.4 1.0
C5' C:GTP803 4.6 220.8 1.0
NZ C:LYS91 4.8 196.8 1.0

Magnesium binding site 6 out of 8 in 8vhr

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Magnesium binding site 6 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg805

b:82.3
occ:1.00
O1G C:DTP804 2.1 164.9 1.0
O1A C:DTP804 2.1 161.6 1.0
O1B C:DTP804 2.1 155.5 1.0
PB C:DTP804 3.1 149.0 1.0
PA C:DTP804 3.1 157.4 1.0
PG C:DTP804 3.3 171.4 1.0
O3A C:DTP804 3.3 107.7 1.0
O3B C:DTP804 3.4 96.7 1.0
O5' C:DTP804 3.6 142.7 1.0
O C:ASP232 4.0 164.4 1.0
O2G C:DTP804 4.3 169.6 1.0
O3G C:DTP804 4.3 177.3 1.0
NH2 C:ARG262 4.4 152.3 1.0
O2A C:DTP804 4.4 148.6 1.0
O2B C:DTP804 4.4 138.7 1.0
CB C:SER233 4.5 159.9 1.0
C5' C:DTP804 4.8 138.9 1.0
CA C:SER233 5.0 155.9 1.0

Magnesium binding site 7 out of 8 in 8vhr

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Magnesium binding site 7 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg802

b:159.0
occ:1.00
O2B D:DTP801 2.1 185.1 1.0
O2G D:GTP803 2.1 205.1 1.0
O1G D:DTP801 2.1 191.4 1.0
O2A D:DTP801 2.1 246.8 1.0
O1A D:GTP803 2.1 205.3 1.0
O1B D:GTP803 2.1 188.7 1.0
PB D:GTP803 3.1 186.0 1.0
PB D:DTP801 3.2 184.5 1.0
PA D:GTP803 3.3 204.2 1.0
PG D:DTP801 3.3 190.4 1.0
PG D:GTP803 3.3 210.0 1.0
PA D:DTP801 3.4 243.4 1.0
O3A D:GTP803 3.5 275.1 1.0
O3B D:GTP803 3.5 251.9 1.0
O3B D:DTP801 3.6 124.7 1.0
O3A D:DTP801 3.6 102.9 1.0
O5' D:DTP801 4.0 176.7 1.0
O1G D:GTP803 4.1 210.7 1.0
O5' D:GTP803 4.1 198.7 1.0
NZ D:LYS9 4.3 180.4 1.0
O2G D:DTP801 4.3 188.3 1.0
C5' D:GTP803 4.4 193.3 1.0
O3G D:DTP801 4.4 191.9 1.0
O1B D:DTP801 4.5 183.7 1.0
O2A D:GTP803 4.5 202.1 1.0
O3G D:GTP803 4.5 211.8 1.0
O2B D:GTP803 4.5 182.0 1.0
O1A D:DTP801 4.5 240.8 1.0
NZ D:LYS91 4.6 198.7 1.0
C8 D:DTP801 4.7 193.4 1.0
CE D:LYS91 4.8 194.6 1.0

Magnesium binding site 8 out of 8 in 8vhr

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Magnesium binding site 8 out of 8 in the Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of E. Coli Class Ia Ribonucleotide Reductase Alpha Subunit W28A Variant Bound to Datp and Gtp within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg805

b:116.5
occ:1.00
O1A D:DTP804 2.1 182.1 1.0
O1G D:DTP804 2.1 139.2 1.0
O1B D:DTP804 2.1 148.4 1.0
PA D:DTP804 3.1 176.3 1.0
PB D:DTP804 3.1 138.8 1.0
PG D:DTP804 3.3 133.9 1.0
O3A D:DTP804 3.4 157.9 1.0
O3B D:DTP804 3.5 165.8 1.0
O5' D:DTP804 3.6 109.1 1.0
O3G D:DTP804 4.1 136.9 1.0
O D:ASP232 4.3 170.2 1.0
CB D:SER233 4.3 148.8 1.0
O2A D:DTP804 4.4 170.9 1.0
O2B D:DTP804 4.5 122.8 1.0
O2G D:DTP804 4.5 126.4 1.0
NH2 D:ARG262 4.6 144.4 1.0
C5' D:DTP804 4.8 113.8 1.0
CA D:SER233 5.0 152.7 1.0

Reference:

M.A.Funk, C.M.Zimanyi, G.A.Andree, A.E.Hamilos, C.L.Drennan. How Atp and Datp Act As Molecular Switches to Regulate Enzymatic Activity in the Prototypical Bacterial Class Ia Ribonucleotide Reductase. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 39164005
DOI: 10.1021/ACS.BIOCHEM.4C00329
Page generated: Fri Oct 4 22:05:44 2024

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