Chlorine in PDB 3qg2: Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex

All present enzymatic activity of Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex:
1.5.1.3; 2.1.1.45;

The structure of Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex, PDB code: 3qg2 was solved by J.Vanichtanankul, J.Yuvaniyama, S.Taweechai, P.Chitnumsub, S.Kamchonwongpaisan, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.39 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.486, 155.272, 164.995, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.3

The binding sites of Chlorine atom in the Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex (pdb code 3qg2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex, PDB code: 3qg2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:35.8 occ:1.00 CL1 A:CP6609 0.0 35.8 1.0 C10 A:CP6609 1.7 31.6 1.0 C9 A:CP6609 2.6 30.4 1.0 C11 A:CP6609 2.7 31.2 1.0 O A:ASN108 3.1 27.1 1.0 ND2 A:ASN108 3.4 29.7 1.0 OG A:SER111 3.4 35.9 1.0 CG A:ASN108 3.5 32.4 1.0 CG1 A:ILE112 3.6 29.8 1.0 CB A:ASN108 3.7 29.2 1.0 C A:ASN108 3.7 29.1 1.0 CA A:ASN108 3.9 28.6 1.0 O A:HOH1380 3.9 38.5 1.0 CD1 A:ILE112 4.0 28.5 1.0 C8 A:CP6609 4.0 26.8 1.0 OD1 A:ASN108 4.0 31.4 1.0 C12 A:CP6609 4.0 28.0 1.0 C7 A:CP6609 4.6 25.9 1.0 N A:TRP109 4.7 28.4 1.0 SD A:MET104 4.8 29.5 1.0 CB A:SER111 4.9 33.2 1.0 N A:ILE112 5.0 32.2 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Falciparum Dhfr-Ts Qradruple Mutant (N51I+C59R+S108N+I164L, V1/S) Pyrimethamine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl709 b:57.8 occ:1.00 CL1 B:CP6709 0.0 57.8 1.0 C10 B:CP6709 1.7 57.5 1.0 C9 B:CP6709 2.7 56.8 1.0 C11 B:CP6709 2.7 56.4 1.0 O B:ASN108 3.2 75.8 1.0 ND2 B:ASN108 3.3 77.1 1.0 CG B:ASN108 3.4 76.2 1.0 OD1 B:ASN108 3.4 75.8 1.0 OG B:SER111 3.4 75.5 1.0 CG1 B:ILE112 3.5 75.5 1.0 CD1 B:ILE112 3.9 74.8 1.0 C B:ASN108 3.9 75.7 1.0 C8 B:CP6709 4.0 54.7 1.0 C12 B:CP6709 4.0 54.8 1.0 CB B:ASN108 4.2 75.6 1.0 CA B:ASN108 4.3 74.9 1.0 C7 B:CP6709 4.6 52.5 1.0 SD B:MET104 4.8 63.5 1.0 CB B:SER111 4.8 77.1 1.0 N B:ILE112 4.8 77.0 1.0 N B:TRP109 4.9 76.8 1.0 CB B:ILE112 4.9 76.4 1.0

J.Vanichtanankul, S.Taweechai, J.Yuvaniyama, T.Vilaivan, P.Chitnumsub, S.Kamchonwongpaisan, Y.Yuthavong. Trypanosomal Dihydrofolate Reductase Reveals Natural Antifolate Resistance Acs Chem.Biol. V. 6 905 2011.
ISSN: ISSN 1554-8929
PubMed: 21650210
DOI: 10.1021/CB200124R