Chlorine in PDB 3qgt: Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine

All present enzymatic activity of Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine:
1.5.1.3; 2.1.1.45;

The structure of Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine, PDB code: 3qgt was solved by P.Chitnumsub, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.62 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.096, 154.436, 164.005, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine (pdb code 3qgt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine, PDB code: 3qgt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:30.1 occ:1.00 CL1 A:CP6609 0.0 30.1 1.0 C10 A:CP6609 1.7 26.6 1.0 C9 A:CP6609 2.6 24.8 1.0 C11 A:CP6609 2.7 26.9 1.0 O A:SER108 3.1 18.9 1.0 OG A:SER111 3.3 28.3 1.0 CG1 A:ILE112 3.5 27.2 1.0 CB A:SER108 3.7 22.3 1.0 C A:SER108 3.7 22.5 1.0 CD1 A:ILE112 3.8 27.7 1.0 O A:HOH1105 3.9 18.1 1.0 CA A:SER108 3.9 22.1 1.0 C8 A:CP6609 3.9 24.1 1.0 C12 A:CP6609 4.0 26.9 1.0 OG A:SER108 4.5 25.1 1.0 C7 A:CP6609 4.5 23.6 1.0 C5N A:NDP610 4.7 27.7 1.0 N A:TRP109 4.7 23.4 1.0 CB A:SER111 4.7 29.1 1.0 C6N A:NDP610 4.7 26.1 1.0 CB A:ILE112 4.9 29.9 1.0 N A:ILE112 4.9 30.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Wild-Type Pfdhfr-Ts Complexed with Nadph, Dump and Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl609 b:73.3 occ:1.00 CL1 B:CP6609 0.0 73.3 1.0 C10 B:CP6609 1.7 73.5 1.0 C9 B:CP6609 2.6 73.2 1.0 C11 B:CP6609 2.7 73.2 1.0 OG B:SER108 3.3 79.4 1.0 OG B:SER111 3.3 81.0 1.0 O B:SER108 3.4 78.4 1.0 CG1 B:ILE112 3.5 80.5 1.0 CD1 B:ILE112 3.9 81.0 1.0 C8 B:CP6609 4.0 73.2 1.0 C12 B:CP6609 4.0 73.5 1.0 C B:SER108 4.1 78.3 1.0 CB B:SER108 4.4 78.7 1.0 CA B:SER108 4.4 78.4 1.0 C7 B:CP6609 4.5 73.3 1.0 N B:ILE112 4.7 80.5 1.0 CB B:SER111 4.7 81.0 1.0 CB B:ILE112 4.8 80.4 1.0 C5N B:NDP610 4.9 78.1 1.0 C6N B:NDP610 4.9 77.7 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