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

Magnesium in PDB 4raq: 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: 4raq 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) 58.90 / 2.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.328, 92.605, 115.013, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 26.9

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 4raq). 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: 4raq:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:69.4
occ:1.00
 O A:HOH430 1.8 79.1 1.0
O A:HOH410 2.3 55.8 1.0
OAG A:3L8301 2.5 61.9 1.0
OD1 A:ASP193 2.9 58.5 1.0
CAJ A:3L8301 3.5 71.5 1.0
PBA A:3L8301 3.7 85.6 1.0
CAP A:3L8301 3.7 83.8 1.0
OAT A:3L8301 3.7 79.6 1.0
CG A:ASP193 3.8 55.7 1.0
OD2 A:ASP193 4.0 58.6 1.0
O A:HOH431 4.1 46.9 1.0
OAF A:3L8301 4.5 89.8 1.0
CAN A:3L8301 4.6 61.1 1.0
N3 A:3L8301 4.6 53.9 1.0
O A:ASP193 4.8 53.8 1.0
NH2 A:ARG199 4.8 76.2 1.0
OAC A:3L8301 4.8 84.7 1.0
CAK A:3L8301 4.9 65.5 1.0

Magnesium binding site 2 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:46.9
occ:1.00
 O A:HOH427 1.8 53.8 1.0
O A:HOH428 2.4 53.6 1.0
OD1 A:ASP134 2.5 53.1 1.0
OD2 A:ASP134 2.9 60.6 1.0
CG A:ASP134 3.0 51.2 1.0
OAT A:3L8301 3.0 79.6 1.0
OE1 A:GLU133 3.1 49.2 1.0
OAC A:3L8301 3.4 84.7 1.0
CD A:GLU133 3.6 51.2 1.0
CAP A:3L8301 3.7 83.8 1.0
OE2 A:GLU133 3.8 55.1 1.0
CAJ A:3L8301 4.0 71.5 1.0
PBA A:3L8301 4.2 85.6 1.0
CAK A:3L8301 4.3 65.5 1.0
O A:HOH422 4.4 59.1 1.0
CB A:ASP134 4.4 46.4 1.0
CG A:GLU133 4.6 41.9 1.0
O A:ILE135 4.7 65.3 1.0
N A:ASP134 4.7 57.0 1.0
CA A:GLY69 4.8 42.1 1.0
N A:ILE135 4.8 43.9 1.0
CAL A:3L8301 4.8 56.5 1.0
CG2 A:ILE135 4.9 62.8 1.0
N A:GLY69 4.9 53.6 1.0
OAG A:3L8301 4.9 61.9 1.0
CG1 A:VAL66 4.9 48.0 1.0
O A:LEU67 5.0 60.0 1.0

Magnesium binding site 3 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:73.1
occ:1.00
 O B:HOH422 2.1 64.5 1.0
O B:HOH433 2.3 47.0 1.0
O B:HOH407 2.3 72.4 1.0
OD1 B:ASP193 3.0 57.9 1.0
CAP B:3L8301 3.5 72.2 1.0
OD2 B:ASP193 3.5 54.2 1.0
CG B:ASP193 3.7 56.5 1.0
OAG B:3L8301 3.7 0.4 1.0
PBA B:3L8301 4.3 76.9 1.0
OAT B:3L8301 4.6 64.5 1.0
O B:ASP193 4.6 65.3 1.0
OE2 B:GLU196 4.7 73.5 1.0
CAJ B:3L8301 4.8 59.9 1.0

Magnesium binding site 4 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:50.7
occ:1.00
 O B:HOH430 1.9 53.5 1.0
O B:HOH431 2.0 44.7 1.0
O B:HOH425 2.4 58.0 1.0
OD1 B:ASP134 2.4 59.3 1.0
OAC B:3L8301 2.5 68.2 1.0
OE1 B:GLU133 2.9 56.2 1.0
CG B:ASP134 3.2 57.4 1.0
OD2 B:ASP134 3.2 68.5 1.0
CAK B:3L8301 3.4 57.6 1.0
OAT B:3L8301 3.6 64.5 1.0
CD B:GLU133 3.8 57.6 1.0
PBA B:3L8301 3.8 76.9 1.0
CAP B:3L8301 4.0 72.2 1.0
CAJ B:3L8301 4.0 59.9 1.0
OE2 B:GLU133 4.3 58.9 1.0
CG2 B:ILE135 4.5 48.0 1.0
NAX B:3L8301 4.6 54.4 1.0
O B:HOH432 4.6 57.8 1.0
CB B:ASP134 4.6 48.9 1.0
CAL B:3L8301 4.6 50.8 1.0
O B:ILE135 4.6 61.8 1.0
N B:ILE135 4.7 53.1 1.0
CG B:GLU133 4.7 50.1 1.0
OAG B:3L8301 4.8 0.4 1.0
OAF B:3L8301 4.8 48.0 1.0
CA B:GLY69 4.8 52.7 1.0
N B:ASP134 4.9 38.9 1.0
O B:HOH433 4.9 47.0 1.0
N B:GLY69 4.9 49.1 1.0

Magnesium binding site 5 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:57.5
occ:1.00
 O C:HOH430 2.0 52.2 1.0
O C:HOH431 2.5 50.1 1.0
OD1 C:ASP193 2.7 69.7 1.0
OD2 C:ASP193 2.8 66.4 1.0
O C:HOH432 3.0 70.2 1.0
CG C:ASP193 3.2 62.4 1.0
OAF C:3L8301 3.2 71.5 1.0
OAT C:3L8301 4.1 96.7 1.0
NH2 C:ARG199 4.2 62.6 1.0
CAP C:3L8301 4.3 0.9 1.0
PBA C:3L8301 4.4 86.2 1.0
OE2 C:GLU196 4.6 62.5 1.0
N C:ASN195 4.6 49.5 1.0
CB C:ASP193 4.7 51.2 1.0
CAJ C:3L8301 4.7 82.3 1.0
O C:ASP193 4.8 48.0 1.0
N C:GLU196 4.9 56.1 1.0

Magnesium binding site 6 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:82.0
occ:1.00
 OD1 C:ASP134 2.5 65.4 1.0
O C:HOH413 2.9 65.2 1.0
CG C:GLU133 3.1 68.0 1.0
OE1 C:GLU133 3.2 83.3 1.0
CG C:ASP134 3.5 63.7 1.0
CD C:GLU133 3.6 79.7 1.0
OD2 C:ASP134 3.7 67.2 1.0
CAK C:3L8301 3.9 66.6 1.0
CG2 C:THR141 4.0 56.6 1.0
O C:ILE135 4.0 60.6 1.0
CAM C:3L8301 4.2 66.3 1.0
CG1 C:VAL66 4.2 46.4 1.0
N C:ASP134 4.3 50.2 1.0
CB C:GLU133 4.5 51.2 1.0
N C:ILE135 4.6 53.7 1.0
OAC C:3L8301 4.6 78.6 1.0
NAX C:3L8301 4.6 59.9 1.0
CB C:VAL66 4.7 51.8 1.0
CB C:THR141 4.7 59.6 1.0
OE2 C:GLU133 4.8 78.4 1.0
CB C:ASP134 4.8 55.5 1.0
CAJ C:3L8301 4.8 82.3 1.0
OG1 C:THR141 4.9 66.5 1.0
CA C:GLU133 4.9 41.9 1.0

Magnesium binding site 7 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:54.6
occ:1.00
 OAC D:3L8301 2.3 88.9 1.0
OD1 D:ASP134 2.4 54.2 1.0
O D:HOH425 2.5 63.0 1.0
OE2 D:GLU133 2.9 59.0 1.0
CAJ D:3L8301 2.9 75.4 1.0
OD2 D:ASP134 3.0 70.0 1.0
CG D:ASP134 3.0 60.9 1.0
OE1 D:GLU133 3.1 55.4 1.0
CD D:GLU133 3.2 54.7 1.0
CAK D:3L8301 3.5 68.0 1.0
PBA D:3L8301 3.5 75.1 1.0
CAP D:3L8301 3.8 75.9 1.0
OAT D:3L8301 3.8 78.0 1.0
OAG D:3L8301 4.1 75.3 1.0
CG D:GLU133 4.4 50.0 1.0
CB D:ASP134 4.5 50.9 1.0
O D:ILE135 4.6 51.0 1.0
O D:HOH402 4.7 62.9 1.0
CG2 D:ILE135 4.7 44.8 1.0
N D:ASP134 4.7 44.1 1.0
N D:ILE135 4.7 55.3 1.0
NAX D:3L8301 4.8 58.2 1.0
OAF D:3L8301 4.8 41.7 1.0
N D:GLY69 4.9 47.7 1.0
CAL D:3L8301 4.9 50.1 1.0
O D:HOH407 4.9 63.2 1.0

Magnesium binding site 8 out of 8 in 4raq

Go back to Magnesium Binding Sites List in 4raq
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:50.2
occ:1.00
 OD1 D:ASP193 2.1 62.1 1.0
O D:HOH402 2.4 62.9 1.0
OAF D:3L8301 2.5 41.7 1.0
CG D:ASP193 2.9 59.0 1.0
OD2 D:ASP193 3.0 62.4 1.0
OAT D:3L8301 3.5 78.0 1.0
PBA D:3L8301 3.7 75.1 1.0
CAP D:3L8301 3.8 75.9 1.0
NH2 D:ARG199 4.0 60.1 1.0
CAJ D:3L8301 4.3 75.4 1.0
OAC D:3L8301 4.3 88.9 1.0
CB D:ASP193 4.4 56.6 1.0
O D:ASP193 4.6 59.1 1.0
OAG D:3L8301 4.9 75.3 1.0
C D:ASP193 4.9 60.0 1.0
CZ D:ARG199 4.9 52.0 1.0
N3 D:3L8301 5.0 60.7 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 02:59:25 2024

Last articles

Cl in 2PR3
Cl in 2PQT
Cl in 2PQ7
Cl in 2POV
Cl in 2POU
Cl in 2PMU
Cl in 2POS
Cl in 2PNT
Cl in 2PHP
Cl in 2PN2
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy