Atomistry » Chlorine » PDB 3ue5-3unf » 3um5
Atomistry »
  Chlorine »
    PDB 3ue5-3unf »
      3um5 »

Chlorine in PDB 3um5: Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump

Enzymatic activity of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump

All present enzymatic activity of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 3um5 was solved by J.Vanichtanankul, S.Kamchonwongpaisan, P.Chitnumsub, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.28 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.529, 155.119, 165.257, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 25.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump (pdb code 3um5). 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 Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 3um5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3um5

Go back to Chlorine Binding Sites List in 3um5
Chlorine binding site 1 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, 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 Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:39.1
occ:1.00
 CL1 A:CP6609 0.0 39.1 1.0
C10 A:CP6609 1.6 34.7 1.0
C9 A:CP6609 2.6 33.5 1.0
C11 A:CP6609 2.7 32.1 1.0
OG A:SER111 3.4 31.6 1.0
CG2 A:THR108 3.4 29.0 1.0
CG1 A:ILE112 3.4 31.6 1.0
O A:HOH1011 3.5 41.0 1.0
O A:THR108 3.7 27.0 1.0
C8 A:CP6609 4.0 30.5 1.0
CD1 A:ILE112 4.0 30.1 1.0
C12 A:CP6609 4.0 28.9 1.0
O A:HOH1682 4.3 65.3 1.0
O A:HOH1678 4.5 54.0 1.0
C A:THR108 4.5 31.2 1.0
O A:HOH1569 4.5 51.2 1.0
C7 A:CP6609 4.6 29.4 1.0
CB A:THR108 4.7 30.6 1.0
N A:ILE112 4.8 33.1 1.0
CB A:SER111 4.8 31.3 1.0
CB A:ILE112 4.8 33.2 1.0
CA A:THR108 4.8 31.1 1.0
C5N A:NDP610 4.9 35.8 1.0
CA A:ILE112 4.9 34.1 1.0

Chlorine binding site 2 out of 2 in 3um5

Go back to Chlorine Binding Sites List in 3um5
Chlorine binding site 2 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, 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 Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:74.7
occ:1.00
 CL1 B:CP6709 0.0 74.7 1.0
C10 B:CP6709 1.7 73.5 1.0
C9 B:CP6709 2.7 73.1 1.0
C11 B:CP6709 2.7 72.2 1.0
OG B:SER111 3.5 88.7 1.0
CG1 B:ILE112 3.5 84.9 1.0
O B:THR108 3.5 85.0 1.0
CG2 B:THR108 3.6 82.9 1.0
CD1 B:ILE112 4.0 85.1 1.0
C8 B:CP6709 4.0 71.0 1.0
C12 B:CP6709 4.1 71.2 1.0
C B:THR108 4.3 85.4 1.0
CA B:THR108 4.6 84.3 1.0
C7 B:CP6709 4.6 70.6 1.0
CB B:THR108 4.7 83.6 1.0
N B:ILE112 4.8 87.1 1.0
CB B:ILE112 4.8 85.3 1.0
C5N B:NDP710 4.9 82.9 1.0
CB B:SER111 4.9 88.5 1.0

Reference:

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
Page generated: Sat Dec 12 10:15:14 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy