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Chlorine in PDB 3dga: Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump

Enzymatic activity of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump

All present enzymatic activity of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump, PDB code: 3dga was solved by T.Dasgupta, P.Chitnumsub, C.Maneeruttanarungroj, S.Kamchonwongpaisan, S.Nichols, T.M.Lyons, J.Tirado-Rives, W.L.Jorgensen, Y.Yuthavong, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.18 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.377, 156.015, 164.567, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25.6

Other elements in 3dga:

The structure of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump (pdb code 3dga). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump, PDB code: 3dga:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3dga

Go back to Chlorine Binding Sites List in 3dga
Chlorine binding site 1 out of 2 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:80.7
occ:1.00
 CL7 A:RJ1609 0.0 80.7 1.0
C4 A:RJ1609 1.7 80.6 1.0
C3 A:RJ1609 2.6 81.5 1.0
O A:ILE164 2.7 32.4 1.0
C5 A:RJ1609 2.8 79.5 1.0
N17 A:RJ1609 2.9 75.7 1.0
N12 A:RJ1609 3.1 76.8 1.0
CB A:ILE164 3.1 30.1 1.0
C5N A:NDP610 3.4 31.7 1.0
CG1 A:ILE164 3.4 30.3 1.0
C13 A:RJ1609 3.4 75.7 1.0
C A:ILE164 3.5 31.4 1.0
C4N A:NDP610 3.6 33.4 1.0
CD1 A:ILE164 3.7 29.8 1.0
CA A:ILE164 3.8 31.1 1.0
C2 A:RJ1609 3.9 81.3 1.0
C6 A:RJ1609 4.0 80.2 1.0
CG2 A:ILE164 4.4 30.5 1.0
CZ A:PHE58 4.5 23.8 1.0
C1 A:RJ1609 4.5 82.3 1.0
CE1 A:PHE58 4.5 23.4 1.0
C6N A:NDP610 4.6 30.1 1.0
OH A:TYR170 4.7 26.4 1.0
N A:GLY165 4.7 34.5 1.0
N14 A:RJ1609 4.8 73.7 1.0
C3N A:NDP610 4.9 31.6 1.0

Chlorine binding site 2 out of 2 in 3dga

Go back to Chlorine Binding Sites List in 3dga
Chlorine binding site 2 out of 2 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with RJF01302, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl609

b:90.0
occ:1.00
 CL7 B:RJ1609 0.0 90.0 1.0
C4 B:RJ1609 1.7 90.0 1.0
C3 B:RJ1609 2.6 90.0 1.0
O B:ILE164 2.6 53.1 1.0
C5 B:RJ1609 2.7 89.8 1.0
N17 B:RJ1609 2.9 88.2 1.0
CB B:ILE164 3.1 50.1 1.0
N12 B:RJ1609 3.1 89.8 1.0
CG1 B:ILE164 3.3 49.8 1.0
C13 B:RJ1609 3.4 88.9 1.0
C5N B:NDP610 3.4 65.0 1.0
C B:ILE164 3.5 53.6 1.0
CD1 B:ILE164 3.6 45.9 1.0
C4N B:NDP610 3.6 65.5 1.0
CA B:ILE164 3.8 51.6 1.0
C2 B:RJ1609 3.9 90.0 1.0
C6 B:RJ1609 4.0 89.7 1.0
CZ B:PHE58 4.1 58.6 1.0
CG2 B:ILE164 4.2 50.1 1.0
CE1 B:PHE58 4.4 57.6 1.0
C1 B:RJ1609 4.5 90.0 1.0
C6N B:NDP610 4.7 65.1 1.0
N14 B:RJ1609 4.7 87.8 1.0
N B:GLY165 4.8 55.9 1.0
C3N B:NDP610 4.9 66.3 1.0
CE2 B:PHE58 5.0 58.6 1.0

Reference:

T.Dasgupta, P.Chitnumsub, S.Kamchonwongpaisan, C.Maneeruttanarungroj, S.E.Nichols, T.M.Lyons, J.Tirado-Rives, W.L.Jorgensen, Y.Yuthavong, K.S.Anderson. Exploiting Structural Analysis, in Silico Screening, and Serendipity to Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria. Acs Chem.Biol. V. 4 29 2009.
ISSN: ISSN 1554-8929
PubMed: 19146480
DOI: 10.1021/CB8002804
Page generated: Sat Dec 12 09:38:17 2020

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