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Bromine 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:

Magnesium (Mg) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4rab

Go back to Bromine Binding Sites List in 4rab
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:0.8
occ:1.00
 BR8 A:3L3301 0.0 0.8 1.0
C8 A:3L3301 1.9 64.5 1.0
O A:HOH422 2.8 53.3 1.0
N7 A:3L3301 2.9 63.2 1.0
N9 A:3L3301 3.0 63.2 1.0
OD2 A:ASP137 3.2 49.9 1.0
CAO A:3L3301 3.4 63.1 1.0
CB A:ASP137 3.7 43.7 1.0
CG A:ASP137 3.8 47.5 1.0
CAP A:3L3301 3.8 62.5 1.0
CAM A:3L3301 3.9 62.3 1.0
C5 A:3L3301 4.1 60.0 1.0
C4 A:3L3301 4.1 61.2 1.0
OAC A:3L3301 4.6 52.3 1.0
OAU A:3L3301 4.9 63.0 1.0
CAK A:3L3301 4.9 62.0 1.0
NBA A:3L3301 5.0 63.5 1.0
PBC A:3L3301 5.0 52.7 1.0

Bromine binding site 2 out of 4 in 4rab

Go back to Bromine Binding Sites List in 4rab
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:0.3
occ:1.00
 BR8 B:3L3301 0.0 0.3 1.0
C8 B:3L3301 2.0 71.9 1.0
N9 B:3L3301 2.9 70.8 1.0
N7 B:3L3301 3.0 70.6 1.0
OD2 B:ASP137 3.0 67.8 1.0
CAO B:3L3301 3.3 71.0 1.0
CB B:ASP137 3.6 61.8 1.0
CG B:ASP137 3.7 66.3 1.0
CAM B:3L3301 3.9 71.8 1.0
CAP B:3L3301 4.0 67.3 1.0
C4 B:3L3301 4.1 67.8 1.0
C5 B:3L3301 4.1 68.2 1.0
OAE B:3L3301 4.3 74.0 1.0
NBA B:3L3301 4.5 74.0 1.0
PBC B:3L3301 4.9 67.3 1.0
OD1 B:ASP137 4.9 68.1 1.0

Bromine binding site 3 out of 4 in 4rab

Go back to Bromine Binding Sites List in 4rab
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:0.7
occ:1.00
 BR8 C:3L3301 0.0 0.7 1.0
C8 C:3L3301 2.0 66.1 1.0
N9 C:3L3301 2.9 66.1 1.0
N7 C:3L3301 3.0 64.9 1.0
OD2 C:ASP137 3.2 61.8 1.0
CAO C:3L3301 3.4 68.8 1.0
CAM C:3L3301 3.5 71.6 1.0
CB C:ASP137 3.6 53.2 1.0
CG C:ASP137 3.8 58.6 1.0
CAP C:3L3301 3.9 76.9 1.0
C4 C:3L3301 4.1 62.2 1.0
C5 C:3L3301 4.1 62.5 1.0
NBA C:3L3301 4.3 74.6 1.0
OAC C:3L3301 4.5 89.5 1.0
CAK C:3L3301 4.8 76.3 1.0
CAL C:3L3301 4.8 75.3 1.0
OD1 C:ASP137 4.9 59.8 1.0
PBC C:3L3301 4.9 88.5 1.0

Bromine binding site 4 out of 4 in 4rab

Go back to Bromine Binding Sites List in 4rab
Bromine 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 Bromine with other atoms in the Br 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:Br301

b:0.2
occ:1.00
 BR8 D:3L3301 0.0 0.2 1.0
C8 D:3L3301 2.0 57.6 1.0
N7 D:3L3301 3.0 54.9 1.0
N9 D:3L3301 3.0 57.9 1.0
O D:HOH444 3.1 51.1 1.0
OD2 D:ASP137 3.2 55.8 1.0
CAO D:3L3301 3.4 60.4 1.0
CB D:ASP137 3.6 48.1 1.0
O D:HOH441 3.7 63.4 1.0
CAP D:3L3301 3.7 60.3 1.0
CG D:ASP137 3.8 54.1 1.0
CAM D:3L3301 3.8 62.4 1.0
C5 D:3L3301 4.1 53.1 1.0
C4 D:3L3301 4.1 54.8 1.0
OAU D:3L3301 4.5 60.4 1.0
CAK D:3L3301 4.6 59.7 1.0
NBA D:3L3301 4.7 65.2 1.0
NH2 D:ARG169 4.8 90.7 1.0
OAC D:3L3301 4.8 61.1 1.0
NZ D:LYS165 4.9 41.2 1.0
OD1 D:ASP137 4.9 56.4 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: Wed Jul 10 22:25:36 2024

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