Atomistry » Magnesium » PDB 4r0d-4rcr » 4rao
Atomistry »
  Magnesium »
    PDB 4r0d-4rcr »
      4rao »

Magnesium in PDB 4rao: 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: 4rao 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) 35.41 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.602, 92.853, 114.849, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 23

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

Magnesium binding site 1 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 1 out of 8 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:28.6
occ:1.00
 O A:HOH449 2.2 42.4 1.0
O A:HOH450 2.3 40.6 1.0
O A:HOH418 2.3 34.6 1.0
OE1 A:GLU133 2.3 40.9 1.0
OD1 A:ASP134 2.4 28.7 1.0
O A:HOH426 2.4 42.2 1.0
CD A:GLU133 2.7 42.2 1.0
OE2 A:GLU133 2.7 44.7 1.0
CG A:ASP134 3.4 29.8 1.0
OD2 A:ASP134 3.7 38.0 1.0
CG A:GLU133 3.9 40.5 1.0
CAP A:3L7301 4.1 73.3 1.0
CG1 A:VAL66 4.3 32.1 1.0
N A:ASP134 4.4 23.6 1.0
OAE A:3L7301 4.4 61.3 1.0
O A:ILE135 4.5 26.3 1.0
O A:HOH411 4.6 40.2 1.0
CAJ A:3L7301 4.6 59.9 1.0
N A:ILE135 4.7 27.1 1.0
CB A:ASP134 4.7 29.5 1.0
O A:VAL66 4.7 25.0 1.0
NAY A:3L7301 4.7 42.7 1.0
CB A:VAL66 4.9 30.3 1.0
O A:HOH444 4.9 48.8 1.0
CAK A:3L7301 5.0 72.8 1.0

Magnesium binding site 2 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 2 out of 8 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
A:Mg303

b:45.8
occ:1.00
 OD1 A:ASP193 2.3 37.5 1.0
OAD A:3L7301 2.4 60.8 1.0
O A:HOH451 2.6 49.4 1.0
O A:HOH452 2.7 50.2 1.0
CG A:ASP193 3.1 32.5 1.0
OD2 A:ASP193 3.2 35.7 1.0
CAK A:3L7301 3.8 72.8 1.0
PBA A:3L7301 3.9 66.7 1.0
O A:HOH448 4.0 40.8 1.0
NH2 A:ARG199 4.1 32.2 1.0
CAP A:3L7301 4.3 73.3 1.0
O A:ASP193 4.4 36.1 1.0
CB A:ASP193 4.5 31.0 1.0
OAE A:3L7301 4.7 61.3 1.0
OAB A:3L7301 4.8 58.2 1.0
C A:ASP193 4.9 37.9 1.0
CZ A:ARG199 4.9 30.2 1.0
NH1 A:ARG199 4.9 28.3 1.0
N A:ASP193 5.0 27.9 1.0

Magnesium binding site 3 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 3 out of 8 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:Mg302

b:75.0
occ:1.00
 OE1 B:GLU133 2.1 35.9 0.5
OD1 B:ASP134 2.1 31.8 1.0
OE1 B:GLU133 2.2 33.2 0.1
CAJ B:3L7301 2.2 42.7 0.6
CD B:GLU133 2.5 31.5 0.5
OAU B:3L7301 2.6 42.7 0.6
CAL B:3L7301 2.8 41.2 0.6
OE2 B:GLU133 2.8 35.0 0.5
CAK B:3L7301 3.1 39.2 0.6
CG B:ASP134 3.1 31.7 1.0
CD B:GLU133 3.4 31.5 0.1
OD2 B:ASP134 3.5 41.4 1.0
CG B:GLU133 3.6 28.9 0.5
OE2 B:GLU133 3.9 32.0 0.1
CAL B:3L7301 4.0 40.9 0.3
N B:ASP134 4.1 22.9 1.0
NAY B:3L7301 4.2 40.2 0.3
O B:ILE135 4.2 31.1 1.0
NAY B:3L7301 4.3 40.5 0.6
CG1 B:VAL66 4.3 30.3 1.0
N B:ILE135 4.3 27.2 1.0
CB B:ASP134 4.4 30.8 1.0
OE1 B:GLU133 4.5 30.3 0.5
CG B:GLU133 4.5 29.2 0.1
CAP B:3L7301 4.6 35.5 0.6
CG B:GLU133 4.6 29.9 0.5
OG1 B:THR141 4.6 39.8 0.3
CA B:ASP134 4.7 23.0 1.0
CG2 B:THR141 4.7 39.9 0.7
CB B:GLU133 4.7 27.3 0.5
CG2 B:ILE135 4.8 38.8 1.0
O B:VAL66 4.8 24.4 1.0
CB B:GLU133 4.8 27.5 0.5
CB B:VAL66 4.8 31.6 1.0
CAN B:3L7301 4.8 38.4 0.6
CB B:GLU133 4.9 26.8 0.1
CA B:GLU133 5.0 25.3 0.5
CA B:GLU133 5.0 25.7 0.5
C B:GLU133 5.0 24.9 0.5
CA B:GLU133 5.0 25.8 0.1

Magnesium binding site 4 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 4 out of 8 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
B:Mg303

b:36.8
occ:1.00
 O B:HOH447 2.0 41.2 1.0
OD1 B:ASP193 2.2 29.8 1.0
O B:HOH448 2.3 44.5 1.0
OAE B:3L7301 2.3 27.3 0.6
O B:HOH446 2.3 37.2 1.0
O B:HOH421 2.5 37.7 1.0
CG B:ASP193 3.0 30.6 1.0
OD2 B:ASP193 3.2 29.4 1.0
PBA B:3L7301 3.6 32.0 0.6
OAB B:3L7301 3.7 60.9 0.3
O B:HOH414 4.1 48.2 1.0
CAP B:3L7301 4.1 35.5 0.6
OAD B:3L7301 4.1 31.2 0.6
NH2 B:ARG199 4.1 29.8 1.0
O B:ASP193 4.2 25.6 1.0
O B:HOH441 4.4 44.4 1.0
OAU B:3L7301 4.4 43.1 0.3
CB B:ASP193 4.4 24.1 1.0
CAJ B:3L7301 4.5 40.1 0.3
O B:HOH429 4.5 44.5 1.0
C B:ASP193 4.7 25.7 1.0
N3 B:3L7301 4.7 33.9 0.6
N3 B:3L7301 4.8 33.9 0.3
OAB B:3L7301 4.8 26.8 0.6
N B:ASP193 4.8 26.7 1.0
NH1 B:ARG199 4.9 25.4 1.0
CAK B:3L7301 4.9 42.9 0.3
CA B:ASP193 4.9 22.4 1.0
CZ B:ARG199 4.9 28.2 1.0
CAK B:3L7301 4.9 39.2 0.6
PBA B:3L7301 5.0 62.5 0.3
CAM B:3L7301 5.0 38.9 0.3

Magnesium binding site 5 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 5 out of 8 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
C:Mg302

b:27.6
occ:1.00
 O C:HOH450 1.8 57.3 1.0
OE1 C:GLU133 2.2 39.3 1.0
O C:HOH448 2.2 43.6 1.0
OD1 C:ASP134 2.3 33.7 1.0
O C:HOH405 2.3 32.1 1.0
O C:HOH411 2.5 35.1 1.0
O C:HOH451 2.6 38.6 1.0
CD C:GLU133 2.8 43.9 1.0
OE2 C:GLU133 3.1 43.3 1.0
CG C:ASP134 3.3 34.9 1.0
OD2 C:ASP134 3.8 39.8 1.0
CG C:GLU133 3.8 41.2 1.0
OAD C:3L7301 4.1 32.8 0.8
N C:ASP134 4.2 29.1 1.0
O C:HOH449 4.2 58.6 1.0
CAK C:3L7301 4.3 53.5 0.8
O C:ILE135 4.4 32.1 1.0
O C:HOH407 4.5 38.6 1.0
N C:ILE135 4.5 33.3 1.0
CG1 C:VAL66 4.5 34.5 1.0
CB C:ASP134 4.6 32.7 1.0
NAY C:3L7301 4.6 38.5 0.8
CG2 C:ILE135 4.7 40.3 1.0
O C:VAL66 4.8 28.4 1.0
CA C:ASP134 4.8 30.2 1.0
CAJ C:3L7301 4.8 46.2 0.8
CB C:GLU133 5.0 30.9 1.0
CB C:VAL66 5.0 31.6 1.0

Magnesium binding site 6 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 6 out of 8 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
C:Mg303

b:41.7
occ:1.00
 O C:HOH452 2.1 60.9 1.0
OD1 C:ASP193 2.2 33.1 1.0
O C:HOH453 2.2 81.3 1.0
O C:HOH421 2.3 38.3 1.0
O C:HOH412 2.5 41.3 1.0
OAB C:3L7301 2.5 45.5 0.8
O C:HOH438 2.7 57.4 1.0
CG C:ASP193 3.1 33.4 1.0
OD2 C:ASP193 3.3 32.0 1.0
PBA C:3L7301 3.8 43.0 0.8
CAK C:3L7301 4.2 53.5 0.8
NH2 C:ARG199 4.2 35.5 1.0
CAP C:3L7301 4.3 51.5 0.8
O C:HOH436 4.3 47.4 1.0
O C:HOH415 4.3 46.8 1.0
O C:ASP193 4.3 32.8 1.0
O C:HOH451 4.4 38.6 1.0
OAD C:3L7301 4.5 32.8 0.8
CB C:ASP193 4.5 30.6 1.0
NH1 C:ARG199 4.7 36.2 1.0
N3 C:3L7301 4.7 30.8 0.8
N C:ASP193 4.8 29.5 1.0
C C:ASP193 4.9 32.5 1.0
CZ C:ARG199 4.9 33.3 1.0
OAU C:3L7301 4.9 52.3 0.8
OAE C:3L7301 5.0 39.6 0.8
CA C:ASP193 5.0 30.2 1.0

Magnesium binding site 7 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 7 out of 8 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
D:Mg302

b:26.2
occ:1.00
 O D:HOH447 1.9 49.3 1.0
O D:HOH445 2.1 36.6 1.0
OE1 D:GLU133 2.1 29.4 1.0
O D:HOH410 2.3 43.0 1.0
O D:HOH401 2.3 37.8 1.0
OD1 D:ASP134 2.4 29.1 1.0
CD D:GLU133 2.8 31.3 1.0
OE2 D:GLU133 3.1 32.7 1.0
CG D:ASP134 3.4 30.6 1.0
OD2 D:ASP134 3.8 33.5 1.0
CG D:GLU133 3.9 34.5 1.0
CAK D:3L7301 4.2 76.5 1.0
CG1 D:VAL66 4.2 31.1 1.0
OAB D:3L7301 4.3 79.3 1.0
N D:ASP134 4.3 28.1 1.0
CAP D:3L7301 4.5 78.1 1.0
O D:ILE135 4.5 30.0 1.0
O D:HOH421 4.5 38.1 1.0
N D:ILE135 4.6 28.8 1.0
CB D:ASP134 4.7 25.9 1.0
NAY D:3L7301 4.7 54.5 1.0
O D:VAL66 4.7 22.3 1.0
CAJ D:3L7301 4.7 68.3 1.0
CB D:VAL66 4.9 26.2 1.0
CA D:ASP134 4.9 21.9 1.0
OAU D:3L7301 5.0 74.4 1.0

Magnesium binding site 8 out of 8 in 4rao

Go back to Magnesium Binding Sites List in 4rao
Magnesium binding site 8 out of 8 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
D:Mg303

b:45.2
occ:1.00
 OD1 D:ASP193 2.2 33.9 1.0
O D:HOH425 2.3 42.9 1.0
O D:HOH446 2.3 53.5 1.0
OAE D:3L7301 2.7 0.7 1.0
CG D:ASP193 3.0 33.1 1.0
OD2 D:ASP193 3.2 35.7 1.0
CAP D:3L7301 3.3 78.1 1.0
PBA D:3L7301 3.6 81.7 1.0
NH2 D:ARG199 4.3 31.1 1.0
O D:ASP193 4.3 34.1 1.0
CB D:ASP193 4.4 31.0 1.0
O D:HOH431 4.5 47.4 1.0
OAB D:3L7301 4.6 79.3 1.0
CAK D:3L7301 4.7 76.5 1.0
N3 D:3L7301 4.7 39.7 1.0
OAD D:3L7301 4.7 80.1 1.0
C D:ASP193 4.8 33.3 1.0
N D:ASP193 4.8 28.7 1.0
NH1 D:ARG199 4.8 30.3 1.0
O D:HOH401 4.9 37.8 1.0
CA D:ASP193 4.9 30.3 1.0
CZ D:ARG199 5.0 31.8 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 02:58:39 2024

Last articles

Na in 5FRC
Na in 5FKG
Na in 5FQU
Na in 5FK1
Na in 5FQ9
Na in 5FOB
Na in 5FOZ
Na in 5FNK
Na in 5FKF
Na in 5FKH
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy