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Magnesium in PDB 4ran: Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents

Enzymatic activity of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents

All present enzymatic activity of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents:
2.4.2.8;

Protein crystallography data

The structure of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents, PDB code: 4ran was solved by D.T.Keough, D.Hockov, Z.Janeba, T.-H.Wang, L.Naesens, M.D.Edstein, M.Chavchich, L.W.Guddat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.090, 95.367, 139.742, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 24.6

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents (pdb code 4ran). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents, PDB code: 4ran:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 4ran

Go back to Magnesium Binding Sites List in 4ran
Magnesium binding site 1 out of 4 in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:61.2
occ:1.00
 O A:HOH408 2.1 58.5 1.0
OE1 A:GLU133 2.2 53.2 1.0
O A:HOH407 2.2 62.0 1.0
O A:HOH406 2.3 55.7 1.0
OE2 A:GLU133 2.5 63.6 1.0
CD A:GLU133 2.5 55.5 1.0
OD1 A:ASP134 2.9 53.2 1.0
CG A:ASP134 3.9 53.3 1.0
CG A:GLU133 3.9 52.2 1.0
CG1 A:VAL66 3.9 42.9 1.0
OD2 A:ASP134 4.2 50.0 1.0
CAI A:3L6301 4.3 98.4 1.0
CAJ A:3L6301 4.4 91.6 1.0
CG2 A:THR141 4.7 51.6 1.0
N A:ASP134 4.7 50.1 1.0
O A:ILE135 4.7 61.1 1.0
CB A:VAL66 4.8 50.1 1.0
O A:VAL66 4.8 53.7 1.0
CAL A:3L6301 4.9 89.1 1.0

Magnesium binding site 2 out of 4 in 4ran

Go back to Magnesium Binding Sites List in 4ran
Magnesium binding site 2 out of 4 in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg302

b:72.3
occ:1.00
 O B:HOH404 2.0 77.5 1.0
O B:HOH405 2.3 62.6 1.0
OE1 B:GLU133 2.4 85.3 1.0
OD1 B:ASP134 2.9 75.1 1.0
CD B:GLU133 3.1 79.2 1.0
OE2 B:GLU133 3.2 77.2 1.0
CG B:ASP134 3.6 67.3 1.0
OD2 B:ASP134 3.7 64.5 1.0
CG1 B:VAL66 3.8 61.2 1.0
CG B:GLU133 4.4 69.1 1.0
O B:VAL66 4.5 52.9 1.0
CAJ B:3L6301 4.5 84.0 1.0
CB B:VAL66 4.7 62.6 1.0
N B:ASP134 4.7 59.3 1.0
O B:LEU67 4.8 74.2 1.0
CB B:ASP134 4.9 59.5 1.0

Magnesium binding site 3 out of 4 in 4ran

Go back to Magnesium Binding Sites List in 4ran
Magnesium binding site 3 out of 4 in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg302

b:79.4
occ:1.00
 O C:HOH402 2.0 55.1 1.0
OE2 C:GLU133 2.1 82.3 1.0
CD C:GLU133 2.4 80.7 1.0
OE1 C:GLU133 2.4 90.1 1.0
OD1 C:ASP134 2.9 65.4 1.0
CG C:GLU133 3.6 75.4 1.0
NAA C:3L6301 3.8 0.6 1.0
CG C:ASP134 3.9 64.2 1.0
O C:HOH403 3.9 70.1 1.0
CAG C:3L6301 4.1 0.0 1.0
OD2 C:ASP134 4.2 67.3 1.0
O C:ILE135 4.2 68.9 1.0
CAJ C:3L6301 4.3 99.2 1.0
CG1 C:VAL66 4.3 51.8 1.0
CAL C:3L6301 4.4 98.4 1.0
N C:ASP134 4.7 51.0 1.0
CAI C:3L6301 4.7 0.4 1.0
N C:ILE135 4.8 51.1 1.0
NAV C:3L6301 4.8 96.9 1.0
CAK C:3L6301 4.9 93.6 1.0
CB C:GLU133 4.9 66.7 1.0
CG2 C:ILE135 4.9 60.5 1.0

Magnesium binding site 4 out of 4 in 4ran

Go back to Magnesium Binding Sites List in 4ran
Magnesium binding site 4 out of 4 in the Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6- Oxopurine Phosphoribosyltransferases and Their Pro-Drugs As Antimalarial Agents within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg302

b:73.7
occ:1.00
 OE2 D:GLU133 2.5 95.4 1.0
OD1 D:ASP134 2.5 84.9 1.0
CD D:GLU133 2.8 94.3 1.0
OE1 D:GLU133 2.9 94.3 1.0
CG D:ASP134 3.3 78.3 1.0
OD2 D:ASP134 3.4 76.6 1.0
CAG D:3L6301 3.6 0.7 1.0
NAA D:3L6301 3.8 0.3 1.0
CAI D:3L6301 3.9 0.9 1.0
CG D:GLU133 4.0 94.6 1.0
CAL D:3L6301 4.2 97.1 1.0
O D:ILE135 4.5 84.0 1.0
CAK D:3L6301 4.6 95.5 1.0
CG2 D:ILE135 4.7 94.8 1.0
N D:ASP134 4.7 77.0 1.0
N D:ILE135 4.7 86.8 1.0
CG1 D:VAL66 4.7 68.0 1.0
CB D:ASP134 4.7 77.8 1.0
CAJ D:3L6301 4.8 0.4 1.0
NAV D:3L6301 4.8 95.3 1.0
CG2 D:THR141 4.9 86.2 1.0

Reference:

D.T.Keough, D.Hockova, Z.Janeba, T.H.Wang, L.Naesens, M.D.Edstein, M.Chavchich, L.W.Guddat. Aza-Acyclic Nucleoside Phosphonates Containing A Second Phosphonate Group As Inhibitors of the Human, Plasmodium Falciparum and Vivax 6-Oxopurine Phosphoribosyltransferases and Their Prodrugs As Antimalarial Agents. J.Med.Chem. V. 58 827 2015.
ISSN: ISSN 0022-2623
PubMed: 25494538
DOI: 10.1021/JM501416T
Page generated: Tue Aug 20 02:58:17 2024

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