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Magnesium in PDB 4rad: 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: 4rad 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) 35.56 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.048, 114.930, 97.536, 90.00, 101.30, 90.00
R / Rfree (%) 20.9 / 25.9

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 4rad). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 9 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: 4rad:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Magnesium binding site 1 out of 9 in 4rad

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Magnesium binding site 1 out of 9 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:70.0
occ:1.00
 OE1 A:GLU133 2.4 43.0 1.0
HG21 A:THR141 2.8 46.5 1.0
HB3 A:GLU133 2.8 41.6 1.0
O A:ILE135 3.0 38.0 1.0
HB A:THR141 3.0 47.3 1.0
H15 A:3L5301 3.1 78.4 0.4
H15 A:3L5301 3.1 79.9 0.6
HG2 A:GLU133 3.2 45.7 1.0
CD A:GLU133 3.3 41.1 1.0
CG2 A:THR141 3.4 38.7 1.0
HG22 A:THR141 3.5 46.5 1.0
CG A:GLU133 3.5 38.1 1.0
H10 A:3L5301 3.5 82.0 0.6
H10 A:3L5301 3.6 81.8 0.4
CB A:GLU133 3.6 34.6 1.0
H A:ILE135 3.6 43.3 1.0
CB A:THR141 3.6 39.4 1.0
H9 A:3L5301 3.6 82.0 0.6
H9 A:3L5301 3.7 81.8 0.4
OD1 A:ASP134 3.8 33.3 1.0
O A:HOH402 4.0 28.0 1.0
HG11 A:VAL66 4.0 41.4 1.0
CAL A:3L5301 4.1 68.3 0.6
C A:ILE135 4.1 38.8 1.0
CAQ A:3L5301 4.1 65.4 0.4
CAL A:3L5301 4.1 68.2 0.4
CAQ A:3L5301 4.1 66.5 0.6
OG1 A:THR141 4.1 41.0 1.0
H A:ASP134 4.1 37.8 1.0
HB2 A:GLU133 4.2 41.6 1.0
HG23 A:THR141 4.3 46.5 1.0
HA A:ILE136 4.4 48.9 1.0
N A:ILE135 4.4 36.1 1.0
OE2 A:GLU133 4.4 41.9 1.0
HG3 A:GLU133 4.5 45.7 1.0
HG12 A:ILE136 4.5 48.5 1.0
H14 A:3L5301 4.5 78.4 0.4
HA A:GLU133 4.5 37.6 1.0
H14 A:3L5301 4.5 79.9 0.6
HG1 A:THR141 4.5 49.2 1.0
HG23 A:ILE135 4.6 50.9 1.0
CA A:GLU133 4.6 31.3 1.0
H A:MET142 4.7 40.6 1.0
N A:ASP134 4.7 31.5 1.0
HG13 A:ILE136 4.7 48.5 1.0
OAD A:3L5301 4.8 35.2 0.4
H7 A:3L5301 4.8 82.1 0.6
H7 A:3L5301 4.8 82.0 0.4
H12 A:3L5301 4.8 78.8 0.6
OAD A:3L5301 4.9 35.0 0.6
CA A:ILE135 4.9 38.4 1.0
H12 A:3L5301 4.9 78.6 0.4
CAN A:3L5301 4.9 65.7 0.6
CG1 A:VAL66 4.9 34.5 1.0
PBC A:3L5301 4.9 36.4 0.4
CAN A:3L5301 4.9 65.5 0.4
PBC A:3L5301 4.9 38.0 0.6
N A:ILE136 5.0 39.6 1.0
N A:MET142 5.0 33.8 1.0
CG A:ASP134 5.0 35.8 1.0

Magnesium binding site 2 out of 9 in 4rad

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Magnesium binding site 2 out of 9 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:53.8
occ:1.00
 OE2 B:GLU133 2.3 40.0 1.0
O B:ILE135 2.8 32.6 1.0
HB B:THR141 2.8 49.6 1.0
H14 B:3L5301 2.9 58.1 1.0
HB3 B:GLU133 3.0 42.8 1.0
HG21 B:THR141 3.1 50.3 1.0
H9 B:3L5301 3.3 62.3 1.0
CD B:GLU133 3.3 39.7 1.0
CB B:THR141 3.5 41.4 1.0
HD13 B:ILE136 3.5 39.2 1.0
H B:ILE135 3.5 38.6 1.0
HG2 B:GLU133 3.5 46.3 1.0
O B:HOH406 3.6 34.3 1.0
CG2 B:THR141 3.6 41.9 1.0
H10 B:3L5301 3.6 62.3 1.0
OD1 B:ASP134 3.7 37.7 1.0
HG22 B:THR141 3.7 50.3 1.0
CG B:GLU133 3.8 38.6 1.0
C B:ILE135 3.8 32.4 1.0
CB B:GLU133 3.8 35.7 1.0
CAQ B:3L5301 3.8 48.4 1.0
CAL B:3L5301 3.9 51.9 1.0
OG1 B:THR141 3.9 42.6 1.0
HA B:ILE136 4.1 40.3 1.0
HG1 B:THR141 4.2 51.2 1.0
H15 B:3L5301 4.2 58.1 1.0
N B:ILE135 4.3 32.2 1.0
H B:ASP134 4.3 38.8 1.0
HB2 B:GLU133 4.3 42.8 1.0
CD1 B:ILE136 4.4 32.6 1.0
O B:HOH435 4.4 46.2 1.0
OE1 B:GLU133 4.4 40.6 1.0
HG23 B:ILE135 4.5 42.4 1.0
OAH B:3L5301 4.5 41.4 1.0
H B:MET142 4.5 47.0 1.0
HG23 B:THR141 4.5 50.3 1.0
HG11 B:VAL66 4.6 41.8 1.0
PBC B:3L5301 4.6 41.2 1.0
CA B:ILE135 4.6 32.4 1.0
HD12 B:ILE136 4.6 39.2 1.0
HD11 B:ILE136 4.6 39.2 1.0
N B:ILE136 4.7 31.9 1.0
OAG B:3L5301 4.7 42.3 1.0
HG3 B:GLU133 4.7 46.3 1.0
H7 B:3L5301 4.8 64.3 1.0
CAN B:3L5301 4.8 48.9 1.0
N B:MET142 4.8 39.1 1.0
N B:ASP134 4.8 32.4 1.0
CA B:THR141 4.8 42.5 1.0
HG22 B:ILE135 4.8 42.4 1.0
CA B:ILE136 4.8 33.5 1.0
HB2 B:MET142 4.8 46.7 1.0
NAZ B:3L5301 4.9 50.0 1.0
H13 B:3L5301 4.9 58.7 1.0
CG B:ASP134 4.9 36.9 1.0
HA B:GLU133 4.9 39.7 1.0
CAJ B:3L5301 4.9 53.6 1.0
CA B:GLU133 4.9 33.1 1.0

Magnesium binding site 3 out of 9 in 4rad

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Magnesium binding site 3 out of 9 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
B:Mg303

b:78.1
occ:1.00
 O B:HOH484 2.2 44.0 1.0
H6 B:3L5301 2.3 67.3 1.0
OD1 B:ASP193 2.6 30.4 1.0
O B:HOH471 2.9 62.0 1.0
H5 B:3L5301 2.9 67.3 1.0
O B:HOH463 3.0 57.0 1.0
CAK B:3L5301 3.0 56.1 1.0
O B:HOH414 3.4 40.3 1.0
OAF B:3L5301 3.4 0.1 1.0
CG B:ASP193 3.6 28.9 1.0
O B:HOH421 3.8 35.1 1.0
O B:HOH470 3.9 55.2 1.0
OD2 B:ASP193 3.9 28.9 1.0
OAU B:3L5301 3.9 54.6 1.0
O B:HOH466 3.9 42.0 1.0
HH22 B:ARG199 4.0 37.9 1.0
H23 B:3L5301 4.1 44.8 1.0
H20 B:3L5301 4.1 47.6 1.0
H8 B:3L5301 4.2 64.3 1.0
CAP B:3L5301 4.2 56.8 1.0
PBB B:3L5301 4.2 0.2 1.0
H B:ASP193 4.4 35.6 1.0
O B:ASP193 4.4 30.3 1.0
OAE B:3L5301 4.5 0.0 1.0
O B:HOH475 4.6 41.7 1.0
HH12 B:ARG199 4.6 32.8 1.0
H18 B:3L5301 4.6 58.7 1.0
CAJ B:3L5301 4.6 53.6 1.0
N3 B:3L5301 4.7 37.2 1.0
NH2 B:ARG199 4.7 31.6 1.0
H3 B:3L5301 4.8 68.2 1.0
H4 B:3L5301 4.8 68.2 1.0
N2 B:3L5301 4.9 37.4 1.0
CB B:ASP193 4.9 28.3 1.0

Magnesium binding site 4 out of 9 in 4rad

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Magnesium binding site 4 out of 9 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
C:Mg302

b:53.5
occ:1.00
 O C:HOH467 2.0 43.3 1.0
O C:HOH469 2.0 48.2 1.0
O C:HOH466 2.0 52.7 1.0
OE1 C:GLU133 2.2 36.6 1.0
OD1 C:ASP134 2.4 34.5 1.0
O C:HOH468 2.4 30.4 1.0
CD C:GLU133 2.4 36.3 1.0
OE2 C:GLU133 2.6 38.3 1.0
H C:ASP134 3.4 38.8 1.0
CG C:ASP134 3.4 34.3 1.0
HG3 C:GLU133 3.5 42.0 1.0
H9 C:3L5301 3.5 53.9 0.4
CG C:GLU133 3.5 35.0 1.0
H C:ILE135 3.7 39.8 1.0
H7 C:3L5301 3.8 55.1 0.5
HG11 C:VAL66 3.9 42.2 1.0
H10 C:3L5301 3.9 53.9 0.4
OD2 C:ASP134 3.9 35.6 1.0
HG2 C:GLU133 4.0 42.0 1.0
HG12 C:VAL66 4.0 42.2 1.0
O C:HOH427 4.1 38.2 1.0
CAL C:3L5301 4.1 44.9 0.4
H3 C:3L5301 4.1 55.4 0.5
OAC C:3L5301 4.2 0.0 0.4
N C:ASP134 4.2 32.3 1.0
OAF C:3L5301 4.3 0.8 0.5
O C:ILE135 4.3 35.3 1.0
CG1 C:VAL66 4.4 35.1 1.0
HG22 C:ILE135 4.4 40.1 1.0
OAU C:3L5301 4.4 45.8 0.4
N C:ILE135 4.5 33.2 1.0
HB C:VAL66 4.5 38.2 1.0
HA C:GLU133 4.5 37.9 1.0
H7 C:3L5301 4.5 54.7 0.4
HG21 C:THR141 4.6 50.3 1.0
CAJ C:3L5301 4.6 45.6 0.4
H8 C:3L5301 4.7 55.1 0.5
CAJ C:3L5301 4.7 45.9 0.5
CB C:ASP134 4.7 33.4 1.0
H15 C:3L5301 4.7 53.2 0.5
H15 C:3L5301 4.7 53.3 0.4
HG23 C:ILE135 4.7 40.1 1.0
CB C:GLU133 4.8 32.5 1.0
H18 C:3L5301 4.8 52.9 0.5
CA C:ASP134 4.9 32.7 1.0
HB3 C:ASP134 5.0 40.0 1.0
NAZ C:3L5301 5.0 44.8 0.5
O C:VAL66 5.0 30.5 1.0
HA3 C:GLY69 5.0 40.2 1.0
CAP C:3L5301 5.0 46.2 0.5

Magnesium binding site 5 out of 9 in 4rad

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Magnesium binding site 5 out of 9 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 5 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:55.9
occ:1.00
 OAU D:3L5301 2.0 44.0 0.5
O D:HOH492 2.1 35.4 1.0
O D:HOH494 2.2 45.8 1.0
OD1 D:ASP134 2.3 31.4 1.0
OE1 D:GLU133 2.4 46.6 1.0
O D:HOH493 2.4 33.4 1.0
H6 D:3L5301 2.5 52.8 0.5
CAK D:3L5301 2.7 44.0 0.5
H10 D:3L5301 2.8 52.0 0.5
CD D:GLU133 2.8 45.6 1.0
OE2 D:GLU133 3.1 47.2 1.0
H4 D:3L5301 3.1 52.6 0.5
H8 D:3L5301 3.2 52.3 0.5
CAJ D:3L5301 3.3 43.9 0.5
CG D:ASP134 3.3 31.2 1.0
CAP D:3L5301 3.4 43.9 0.5
CAL D:3L5301 3.5 43.3 0.5
H5 D:3L5301 3.5 52.8 0.5
H D:ASP134 3.5 36.7 1.0
HG3 D:GLU133 3.6 51.0 1.0
OD2 D:ASP134 3.6 33.6 1.0
H3 D:3L5301 3.8 52.6 0.5
CG D:GLU133 3.8 42.5 1.0
H D:ILE135 3.8 41.7 1.0
H7 D:3L5301 3.8 52.6 0.5
H8 D:3L5301 3.9 52.6 0.5
H9 D:3L5301 3.9 52.0 0.5
HG12 D:VAL66 4.0 44.7 1.0
H18 D:3L5301 4.0 51.3 0.5
HG11 D:VAL66 4.0 44.7 1.0
H18 D:3L5301 4.1 50.4 0.5
HG22 D:ILE135 4.1 50.0 1.0
CAJ D:3L5301 4.2 43.5 0.5
HG2 D:GLU133 4.2 51.0 1.0
N D:ASP134 4.3 30.6 1.0
NAZ D:3L5301 4.4 43.2 0.5
O D:HOH445 4.4 42.4 1.0
CG1 D:VAL66 4.5 37.2 1.0
O D:ILE135 4.5 39.0 1.0
HG23 D:ILE135 4.5 50.0 1.0
H15 D:3L5301 4.5 51.8 0.5
H15 D:3L5301 4.6 51.8 0.5
N D:ILE135 4.6 34.8 1.0
CB D:ASP134 4.6 28.6 1.0
HG21 D:THR141 4.6 64.4 1.0
NAZ D:3L5301 4.6 43.0 0.5
HB D:VAL66 4.6 42.7 1.0
H7 D:3L5301 4.6 52.3 0.5
CAM D:3L5301 4.7 42.7 0.5
OAU D:3L5301 4.7 43.2 0.5
HA D:GLU133 4.8 38.8 1.0
CG2 D:ILE135 4.8 41.6 1.0
CAM D:3L5301 4.8 42.0 0.5
H19 D:3L5301 4.9 51.3 0.5
O D:HOH432 4.9 54.2 1.0
HB3 D:ASP134 4.9 34.4 1.0
CAL D:3L5301 4.9 43.2 0.5
O D:VAL66 4.9 29.2 1.0
H D:GLY69 5.0 37.0 1.0
CA D:ASP134 5.0 29.3 1.0

Magnesium binding site 6 out of 9 in 4rad

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Magnesium binding site 6 out of 9 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 6 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
F:Mg302

b:48.5
occ:1.00
 O F:ILE135 2.5 32.2 1.0
O F:HOH472 2.6 50.8 1.0
OE2 F:GLU133 2.7 36.0 1.0
HG21 F:THR141 2.7 42.1 1.0
HB F:THR141 3.0 44.4 1.0
H F:ILE135 3.0 36.6 1.0
H14 F:3L5301 3.0 42.5 1.0
HB2 F:GLU133 3.0 40.8 1.0
H10 F:3L5301 3.1 43.4 1.0
H9 F:3L5301 3.2 43.4 1.0
OD1 F:ASP134 3.3 33.3 1.0
CG2 F:THR141 3.3 35.1 1.0
HG22 F:THR141 3.4 42.1 1.0
C F:ILE135 3.5 32.6 1.0
CB F:THR141 3.6 37.0 1.0
CAL F:3L5301 3.6 36.2 1.0
HD13 F:ILE136 3.7 47.5 1.0
CD F:GLU133 3.7 36.2 1.0
N F:ILE135 3.8 30.5 1.0
O F:HOH406 3.8 28.1 1.0
CB F:GLU133 3.9 34.0 1.0
H F:ASP134 3.9 37.5 1.0
CAQ F:3L5301 4.0 35.5 1.0
H8 F:3L5301 4.1 44.1 1.0
HG3 F:GLU133 4.1 42.8 1.0
OG1 F:THR141 4.1 35.8 1.0
CG F:GLU133 4.2 35.6 1.0
CA F:ILE135 4.2 31.6 1.0
HB3 F:GLU133 4.2 40.8 1.0
HG23 F:THR141 4.2 42.1 1.0
HB F:ILE135 4.3 40.9 1.0
HA F:ILE136 4.3 40.7 1.0
H15 F:3L5301 4.4 42.5 1.0
N F:ASP134 4.5 31.2 1.0
CAJ F:3L5301 4.5 36.7 1.0
HG1 F:THR141 4.5 43.0 1.0
N F:ILE136 4.6 33.7 1.0
CG F:ASP134 4.6 32.2 1.0
O F:HOH453 4.6 46.1 1.0
HG11 F:VAL66 4.6 40.7 1.0
CD1 F:ILE136 4.6 39.6 1.0
H F:MET142 4.7 43.8 1.0
NAZ F:3L5301 4.8 36.1 1.0
CAN F:3L5301 4.8 36.2 1.0
HD11 F:ILE136 4.8 47.5 1.0
H12 F:3L5301 4.8 43.4 1.0
CB F:ILE135 4.8 34.0 1.0
OE1 F:GLU133 4.8 36.7 1.0
C F:ASP134 4.9 30.7 1.0
OAD F:3L5301 4.9 28.3 1.0
CA F:THR141 4.9 35.6 1.0
CA F:ILE136 4.9 33.9 1.0
N F:MET142 4.9 36.5 1.0
PBC F:3L5301 5.0 28.8 1.0

Magnesium binding site 7 out of 9 in 4rad

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Magnesium binding site 7 out of 9 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 7 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
F:Mg303

b:51.2
occ:1.00
 O F:HOH488 2.0 54.1 1.0
OD1 F:ASP193 2.4 27.9 1.0
O F:HOH437 2.5 36.9 1.0
OAC F:3L5301 2.8 51.9 1.0
H5 F:3L5301 3.0 43.2 1.0
CG F:ASP193 3.2 28.2 1.0
O F:HOH432 3.3 56.8 1.0
O F:HOH411 3.3 32.8 1.0
OD2 F:ASP193 3.4 28.9 1.0
O F:ASP193 3.6 28.2 1.0
OAE F:3L5301 3.6 51.7 1.0
PBB F:3L5301 3.7 51.7 1.0
H6 F:3L5301 3.7 43.2 1.0
CAK F:3L5301 3.8 36.0 1.0
O F:HOH467 3.8 50.9 1.0
O F:HOH461 3.9 40.6 1.0
H23 F:3L5301 3.9 33.5 1.0
O F:HOH450 4.1 40.3 1.0
H F:ASP193 4.2 33.5 1.0
C F:ASP193 4.2 28.4 1.0
CAP F:3L5301 4.3 35.9 1.0
H20 F:3L5301 4.3 37.2 1.0
H F:ASN195 4.5 37.4 1.0
H4 F:3L5301 4.5 43.1 1.0
CB F:ASP193 4.5 28.1 1.0
H7 F:3L5301 4.5 44.1 1.0
HA F:TYR194 4.5 37.2 1.0
N3 F:3L5301 4.7 28.5 1.0
HH22 F:ARG199 4.7 39.8 1.0
N2 F:3L5301 4.7 27.9 1.0
CA F:ASP193 4.8 27.6 1.0
N F:ASP193 4.8 27.9 1.0
O F:HOH427 4.9 38.8 1.0
HB3 F:ASP193 4.9 33.8 1.0
HZ F:PHE186 5.0 39.3 1.0
OAU F:3L5301 5.0 36.7 1.0
H19 F:3L5301 5.0 42.4 1.0

Magnesium binding site 8 out of 9 in 4rad

Go back to Magnesium Binding Sites List in 4rad
Magnesium binding site 8 out of 9 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 8 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
G:Mg302

b:0.3
occ:1.00
 OD1 G:ASP134 2.1 61.3 1.0
OE2 G:GLU133 2.3 64.0 1.0
O G:HOH433 2.5 52.2 1.0
O G:HOH435 2.5 48.8 1.0
CG G:ASP134 2.6 59.3 1.0
OD2 G:ASP134 2.6 62.1 1.0
H9 G:3L5301 3.1 0.6 1.0
H10 G:3L5301 3.1 0.6 1.0
H G:ASP134 3.4 68.8 1.0
CD G:GLU133 3.4 63.5 1.0
CAL G:3L5301 3.6 85.5 1.0
H G:ILE135 3.7 69.0 1.0
HG3 G:GLU133 3.9 73.8 1.0
CB G:ASP134 4.0 55.2 1.0
HA3 G:GLY69 4.0 57.4 1.0
HG22 G:ILE135 4.0 75.3 1.0
HB3 G:ASP134 4.1 66.3 1.0
N G:ASP134 4.2 57.3 1.0
OE1 G:GLU133 4.2 65.0 1.0
HG12 G:VAL66 4.3 61.3 1.0
H G:GLY69 4.3 56.7 1.0
CG G:GLU133 4.3 61.5 1.0
H12 G:3L5301 4.3 99.1 1.0
H19 G:3L5301 4.3 99.8 1.0
H8 G:3L5301 4.4 0.6 1.0
O G:HOH415 4.5 52.5 1.0
N G:ILE135 4.5 57.5 1.0
HG23 G:ILE135 4.5 75.3 1.0
HG11 G:VAL66 4.5 61.3 1.0
NAZ G:3L5301 4.6 83.6 1.0
O G:ILE135 4.6 62.0 1.0
CA G:ASP134 4.6 55.1 1.0
HB2 G:ASP134 4.6 66.3 1.0
CAJ G:3L5301 4.6 87.2 1.0
CA G:GLY69 4.7 47.8 1.0
CG2 G:ILE135 4.7 62.8 1.0
H18 G:3L5301 4.7 99.8 1.0
H G:GLY70 4.8 55.9 1.0
CAM G:3L5301 4.8 83.1 1.0
O G:VAL66 4.8 44.9 1.0
N G:GLY69 4.8 47.3 1.0
HB G:VAL66 4.8 59.8 1.0
HG2 G:GLU133 4.8 73.8 1.0
CG1 G:VAL66 4.8 51.0 1.0
CAN G:3L5301 4.8 82.6 1.0
HA G:GLU133 4.8 68.3 1.0
HD21 G:LEU192 4.9 66.1 1.0
H13 G:3L5301 5.0 99.1 1.0
N G:GLY70 5.0 46.6 1.0

Magnesium binding site 9 out of 9 in 4rad

Go back to Magnesium Binding Sites List in 4rad
Magnesium binding site 9 out of 9 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 9 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
H:Mg302

b:80.4
occ:1.00
 O H:HOH406 2.0 41.3 1.0
OD1 H:ASP134 2.0 37.0 1.0
O H:HOH451 2.0 49.7 1.0
OE1 H:GLU133 2.4 45.8 1.0
O H:HOH449 2.4 41.1 1.0
CG H:ASP134 2.9 37.5 1.0
H9 H:3L5301 3.0 52.0 0.5
CD H:GLU133 3.0 44.2 1.0
H10 H:3L5301 3.0 52.0 0.5
H10 H:3L5301 3.1 52.0 0.5
H8 H:3L5301 3.1 52.9 0.5
OD2 H:ASP134 3.1 39.9 1.0
H H:ASP134 3.3 42.6 1.0
H9 H:3L5301 3.4 52.0 0.5
CAL H:3L5301 3.4 43.4 0.5
OE2 H:GLU133 3.4 45.0 1.0
OAF H:3L5301 3.5 35.1 0.5
H H:ILE135 3.7 42.5 1.0
CAL H:3L5301 3.7 43.4 0.5
CAJ H:3L5301 3.7 44.1 0.5
HG3 H:GLU133 3.9 50.6 1.0
HG22 H:ILE135 4.0 46.3 1.0
HG12 H:VAL66 4.1 37.4 1.0
CG H:GLU133 4.1 42.2 1.0
OAU H:3L5301 4.1 44.7 0.5
N H:ASP134 4.2 35.5 1.0
CB H:ASP134 4.2 36.6 1.0
O H:HOH442 4.2 48.2 1.0
HG11 H:VAL66 4.2 37.4 1.0
O H:HOH430 4.3 39.3 1.0
HG21 H:THR141 4.3 45.9 1.0
H5 H:3L5301 4.4 53.8 0.5
HB3 H:ASP134 4.4 44.0 1.0
H7 H:3L5301 4.4 52.9 0.5
H6 H:3L5301 4.4 54.0 0.5
N H:ILE135 4.5 35.5 1.0
HA3 H:GLY69 4.5 37.7 1.0
H H:GLY69 4.5 36.8 1.0
HG2 H:GLU133 4.6 50.6 1.0
CG1 H:VAL66 4.6 31.2 1.0
O H:ILE135 4.6 37.1 1.0
HG23 H:ILE135 4.6 46.3 1.0
OAU H:3L5301 4.6 44.5 0.5
H19 H:3L5301 4.6 51.0 0.5
CAJ H:3L5301 4.6 44.2 0.5
HB H:VAL66 4.6 35.5 1.0
CA H:ASP134 4.7 35.2 1.0
H19 H:3L5301 4.7 50.6 0.5
HA H:GLU133 4.7 42.8 1.0
NAZ H:3L5301 4.8 42.8 0.5
CG2 H:ILE135 4.8 38.6 1.0
NAZ H:3L5301 4.8 43.2 0.5
O H:VAL66 4.8 26.9 1.0
H14 H:3L5301 4.8 50.8 0.5
H H:GLY70 4.9 36.4 1.0
CAK H:3L5301 4.9 45.0 0.5
HB2 H:ASP134 4.9 44.0 1.0
PBB H:3L5301 4.9 35.4 0.5
CAK H:3L5301 4.9 44.8 0.5
H14 H:3L5301 5.0 50.6 0.5

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 02:58:04 2024

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