Atomistry » Magnesium » PDB 4r17-4rcy » 4rab
Atomistry »
  Magnesium »
    PDB 4r17-4rcy »
      4rab »

Magnesium in PDB 4rab: 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: 4rab 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) 41.53 / 2.26
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.728, 128.958, 62.938, 90.00, 103.04, 90.00
R / Rfree (%) 20.9 / 23.1

Other elements in 4rab:

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 also contains other interesting chemical elements:

Bromine (Br) 4 atoms

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

Magnesium binding site 1 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 1 out of 6 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:85.8
occ:1.00
 CD A:GLU133 2.0 50.6 1.0
OE2 A:GLU133 2.1 50.5 1.0
OE1 A:GLU133 2.2 53.2 1.0
OD1 A:ASP134 2.2 41.7 1.0
O A:HOH430 2.7 49.0 1.0
CG A:GLU133 2.8 47.9 1.0
O A:ILE135 2.8 33.7 1.0
CG A:ASP134 3.4 38.2 1.0
N A:ILE135 3.5 32.4 1.0
OAU A:3L3301 3.7 63.0 1.0
O A:HOH429 3.7 37.9 1.0
O A:HOH426 3.7 46.8 1.0
C A:ILE135 3.8 34.2 1.0
N A:ASP134 4.0 31.9 1.0
CG2 A:ILE135 4.0 35.1 1.0
OD2 A:ASP134 4.0 37.0 1.0
CAK A:3L3301 4.1 62.0 1.0
CA A:ILE135 4.2 34.3 1.0
CB A:GLU133 4.2 43.6 1.0
CAJ A:3L3301 4.3 62.5 1.0
C A:ASP134 4.5 35.0 1.0
CA A:ASP134 4.6 33.9 1.0
CB A:ASP134 4.6 36.6 1.0
CA A:GLU133 4.7 37.8 1.0
C A:GLU133 4.7 34.5 1.0
CAL A:3L3301 4.7 62.1 1.0
CB A:ILE135 4.8 35.3 1.0

Magnesium binding site 2 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 2 out of 6 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:77.0
occ:1.00
 CD B:GLU133 2.1 58.0 1.0
OE1 B:GLU133 2.1 59.1 1.0
OD1 B:ASP134 2.2 47.6 1.0
OE2 B:GLU133 2.2 60.0 1.0
CG B:GLU133 3.1 54.7 1.0
CG B:ASP134 3.3 44.2 1.0
OAU B:3L3301 3.5 69.2 1.0
CAJ B:3L3301 3.7 71.8 1.0
OD2 B:ASP134 3.8 42.8 1.0
O B:ILE135 3.9 43.6 1.0
O B:HOH417 3.9 54.3 1.0
N B:ASP134 4.1 39.5 1.0
N B:ILE135 4.1 41.3 1.0
CAL B:3L3301 4.4 72.3 1.0
CAK B:3L3301 4.4 67.5 1.0
CG2 B:ILE135 4.4 42.8 1.0
CB B:GLU133 4.4 47.3 1.0
CG1 B:VAL66 4.5 38.1 1.0
CB B:ASP134 4.6 42.4 1.0
CA B:ASP134 4.7 41.1 1.0
C B:ILE135 4.8 43.2 1.0
CA B:GLU133 4.8 40.7 1.0
CA B:ILE135 4.9 43.5 1.0
C B:GLU133 4.9 38.7 1.0
C B:ASP134 4.9 42.2 1.0
O4 B:PO4304 5.0 71.0 1.0

Magnesium binding site 3 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 3 out of 6 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:62.4
occ:1.00
 O C:HOH429 2.1 54.4 1.0
OD1 C:ASP134 2.1 43.1 1.0
OE1 C:GLU133 2.1 43.1 1.0
O C:HOH419 2.1 44.6 1.0
O C:HOH420 2.2 46.1 1.0
CD C:GLU133 2.9 44.1 1.0
OE2 C:GLU133 3.1 43.6 1.0
CG C:ASP134 3.2 43.4 1.0
CAJ C:3L3301 3.4 75.3 1.0
OD2 C:ASP134 3.6 43.1 1.0
O C:ILE135 3.6 40.1 1.0
OAU C:3L3301 3.6 76.3 1.0
N C:ILE135 3.9 40.7 1.0
CG2 C:ILE135 4.0 45.7 1.0
N C:ASP134 4.1 39.3 1.0
CG C:GLU133 4.3 42.5 1.0
CAK C:3L3301 4.5 76.3 1.0
CB C:ASP134 4.5 41.6 1.0
C C:ILE135 4.5 41.3 1.0
CB C:GLU133 4.6 39.1 1.0
CA C:ILE135 4.6 40.3 1.0
O2 C:PO4304 4.7 92.7 1.0
CA C:ASP134 4.7 40.0 1.0
CAL C:3L3301 4.8 75.3 1.0
C C:ASP134 4.8 39.9 1.0
CB C:ILE135 5.0 47.6 1.0
CA C:GLU133 5.0 36.7 1.0

Magnesium binding site 4 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 4 out of 6 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:Mg303

b:71.2
occ:1.00
 O3 C:PO4304 1.9 93.2 1.0
O C:HOH421 2.0 67.7 1.0
OD1 C:ASP193 2.2 43.5 1.0
OAH C:3L3301 2.5 74.3 1.0
P C:PO4304 3.2 92.9 1.0
CG C:ASP193 3.2 41.3 1.0
O4 C:PO4304 3.3 93.0 1.0
OD2 C:ASP193 3.4 41.2 1.0
OAG C:3L3301 3.5 0.5 1.0
PBD C:3L3301 3.5 0.3 1.0
O C:HOH425 3.9 62.6 1.0
NH2 C:ARG199 3.9 33.3 1.0
O1 C:PO4304 4.1 92.2 1.0
O2 C:PO4304 4.2 92.7 1.0
CAN C:3L3301 4.3 75.5 1.0
CAQ C:3L3301 4.5 77.3 1.0
CB C:ASP193 4.6 39.2 1.0
O C:ASP193 4.7 35.8 1.0
OAD C:3L3301 4.7 0.9 1.0
NH1 C:ARG199 4.8 29.6 1.0
CZ C:ARG199 4.8 31.5 1.0

Magnesium binding site 5 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 5 out of 6 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:67.2
occ:1.00
 O D:HOH430 1.9 48.1 1.0
O D:HOH431 2.0 54.4 1.0
OD1 D:ASP134 2.1 39.7 1.0
OE1 D:GLU133 2.2 45.8 1.0
O D:HOH429 2.3 38.3 1.0
CG D:ASP134 2.9 39.2 1.0
CD D:GLU133 3.0 46.3 1.0
OD2 D:ASP134 3.2 41.8 1.0
OE2 D:GLU133 3.6 48.0 1.0
O2 D:PO4304 3.7 0.0 1.0
CG D:GLU133 4.0 44.1 1.0
CAL D:3L3301 4.1 62.9 1.0
N D:ASP134 4.2 31.2 1.0
CB D:ASP134 4.3 34.4 1.0
CAJ D:3L3301 4.4 61.2 1.0
OAU D:3L3301 4.4 60.4 1.0
N D:ILE135 4.4 31.6 1.0
CG1 D:VAL66 4.5 34.5 1.0
CG2 D:ILE135 4.6 41.7 1.0
O D:ILE135 4.6 38.2 1.0
CA D:ASP134 4.7 33.1 1.0
O D:VAL66 4.7 30.1 1.0
CAM D:3L3301 4.9 62.4 1.0
P D:PO4304 4.9 0.9 1.0

Magnesium binding site 6 out of 6 in 4rab

Go back to Magnesium Binding Sites List in 4rab
Magnesium binding site 6 out of 6 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
D:Mg303

b:60.2
occ:1.00
 OD1 D:ASP193 2.1 40.8 1.0
CG D:ASP193 3.0 41.8 1.0
OD2 D:ASP193 3.1 42.4 1.0
O4 D:PO4304 3.6 0.9 1.0
O D:ASP193 3.8 41.3 1.0
OAD D:3L3301 3.8 0.7 1.0
CAN D:3L3301 3.9 68.7 1.0
O3 D:PO4304 4.1 0.4 1.0
OAG D:3L3301 4.1 0.9 1.0
CB D:ASP193 4.4 40.1 1.0
PBD D:3L3301 4.4 0.3 1.0
C D:ASP193 4.4 41.5 1.0
P D:PO4304 4.5 0.9 1.0
CAQ D:3L3301 4.5 70.8 1.0
N3 D:3L3301 4.5 51.1 1.0
NH2 D:ARG199 4.6 33.0 1.0
CAO D:3L3301 4.7 60.4 1.0
CA D:ASP193 4.8 39.9 1.0
N D:ASP193 4.8 38.0 1.0
N2 D:3L3301 5.0 48.5 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 02:56:32 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy