Chlorine in PDB 3um8: Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph

All present enzymatic activity of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph:
1.5.1.3; 2.1.1.45;

The structure of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph, PDB code: 3um8 was solved by J.Vanichtanankul, 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)	39.16 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.761, 157.538, 164.509, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.8

The binding sites of Chlorine atom in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph (pdb code 3um8). 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 Dhfr-Ts Complexed with Cycloguanil and Nadph, PDB code: 3um8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph


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 Dhfr-Ts Complexed with Cycloguanil and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:44.5 occ:1.00 CL17 A:1CY609 0.0 44.5 1.0 C14 A:1CY609 1.6 39.0 1.0 C13 A:1CY609 2.6 38.2 1.0 C15 A:1CY609 2.7 37.9 1.0 O A:SER108 3.2 43.3 1.0 CG1 A:ILE112 3.5 47.4 1.0 OG A:SER111 3.7 50.1 1.0 C A:SER108 3.7 43.7 1.0 CB A:SER108 3.8 44.9 1.0 CD1 A:ILE112 3.9 45.4 1.0 C12 A:1CY609 4.0 35.4 1.0 C16 A:1CY609 4.0 36.4 1.0 CA A:SER108 4.0 43.6 1.0 O A:HOH1390 4.3 77.3 1.0 C11 A:1CY609 4.6 36.2 1.0 O A:HOH1307 4.7 60.9 1.0 N A:TRP109 4.7 43.0 1.0 OG A:SER108 4.7 48.0 1.0 SD A:MET104 4.8 39.4 1.0 CD1 A:ILE164 4.9 36.3 1.0 CB A:ILE112 4.9 47.6 1.0 N A:ILE112 5.0 49.0 1.0

Chlorine binding site 2 out of 2 in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph


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 Dhfr-Ts Complexed with Cycloguanil and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl709 b:90.7 occ:1.00 CL17 B:1CY709 0.0 90.7 1.0 C14 B:1CY709 1.7 89.8 1.0 C13 B:1CY709 2.7 89.5 1.0 C15 B:1CY709 2.7 88.6 1.0 CG1 B:ILE112 3.4 87.9 1.0 O B:SER108 3.5 90.0 1.0 OG B:SER111 3.7 90.7 1.0 C B:SER108 3.8 90.4 1.0 CD1 B:ILE112 3.8 87.5 1.0 CB B:SER108 3.9 90.7 1.0 C12 B:1CY709 4.0 87.9 1.0 C16 B:1CY709 4.1 87.4 1.0 CA B:SER108 4.1 90.4 1.0 O B:HOH1398 4.2 76.9 1.0 N B:TRP109 4.6 90.5 1.0 OG B:SER108 4.6 90.7 1.0 C11 B:1CY709 4.6 86.9 1.0 CB B:ILE112 4.8 89.0 1.0 N B:ILE112 4.9 89.1 1.0

J.Vanichtanankul, S.Taweechai, C.Uttamapinant, P.Chitnumsub, T.Vilaivan, Y.Yuthavong, S.Kamchonwongpaisan. Combined Spatial Limitation Around Residues 16 and 108 of Plasmodium Falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother. V. 56 3928 2012.
ISSN: ISSN 0066-4804
PubMed: 22526319
DOI: 10.1128/AAC.00301-12