Chlorine in PDB 3um6: Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump

All present enzymatic activity of Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump:
1.5.1.3; 2.1.1.45;

The structure of Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump, PDB code: 3um6 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)	29.11 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.696, 155.549, 164.962, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25.7

The binding sites of Chlorine atom in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump (pdb code 3um6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump, PDB code: 3um6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, 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 Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:47.6 occ:1.00 CL17 A:1CY609 0.0 47.6 1.0 C14 A:1CY609 1.6 39.7 1.0 C13 A:1CY609 2.7 38.1 1.0 C15 A:1CY609 2.7 38.7 1.0 CG1 A:ILE112 3.3 35.6 1.0 CG2 A:THR108 3.4 33.9 1.0 CD1 A:ILE112 3.5 35.4 1.0 O A:THR108 3.8 35.1 1.0 C16 A:1CY609 4.0 35.0 1.0 C12 A:1CY609 4.0 33.4 1.0 CD1 A:ILE164 4.4 21.9 1.0 OG A:SER111 4.5 36.0 1.0 C11 A:1CY609 4.5 33.2 1.0 C A:THR108 4.5 36.4 1.0 O A:HOH1369 4.5 65.5 1.0 SD A:MET104 4.6 27.3 1.0 CB A:ILE112 4.7 36.5 1.0 CB A:THR108 4.8 35.9 1.0 O A:HOH1250 4.8 44.3 1.0 CD1 A:LEU119 5.0 31.4 1.0

Chlorine binding site 2 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, 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 Double Mutant (A16V+S108T) Plasmodium Falciparum Dhfr-Ts (T9/94) Complexed with Cycloguanil, Nadph and Dump within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl709 b:90.4 occ:1.00 CL17 B:1CY709 0.0 90.4 1.0 C14 B:1CY709 1.7 89.5 1.0 C15 B:1CY709 2.7 88.6 1.0 C13 B:1CY709 2.7 88.9 1.0 O B:THR108 3.2 90.4 1.0 CG1 B:ILE112 3.4 87.3 1.0 CG2 B:THR108 3.6 89.3 1.0 CD1 B:ILE112 3.8 87.6 1.0 C12 B:1CY709 4.0 87.9 1.0 C16 B:1CY709 4.0 88.0 1.0 C B:THR108 4.1 90.2 1.0 OG B:SER111 4.2 90.0 1.0 C11 B:1CY709 4.6 87.5 1.0 CA B:THR108 4.7 89.8 1.0 CB B:ILE112 4.7 87.5 1.0 CB B:THR108 4.7 89.8 1.0 N B:ILE112 4.9 88.4 1.0 CD1 B:ILE164 5.0 68.2 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