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Chlorine in PDB 3rg9: Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210

Enzymatic activity of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210

All present enzymatic activity of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210:
1.5.1.3;

Protein crystallography data

The structure of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210, PDB code: 3rg9 was solved by J.Vanichtanankul, J.Yuvaniyama, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.21 / 2.00
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 58.409, 58.409, 151.123, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 (pdb code 3rg9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210, PDB code: 3rg9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3rg9

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Chlorine binding site 1 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:22.9
occ:1.00
 CL1 A:WRA602 0.0 22.9 1.0
C13 A:WRA602 1.7 24.8 1.0
C12 A:WRA602 2.8 23.8 1.0
C14 A:WRA602 2.8 26.5 1.0
O11 A:WRA602 3.0 22.3 1.0
CE A:MET55 3.5 29.1 1.0
CD2 A:PHE94 3.6 29.3 1.0
CD2 A:LEU97 3.8 17.2 1.0
O A:HOH1150 3.9 26.9 1.0
CG A:PHE94 4.1 29.4 1.0
O A:HOH1503 4.1 6.8 1.0
CE2 A:PHE94 4.1 30.2 1.0
C15 A:WRA602 4.2 28.7 1.0
C17 A:WRA602 4.2 24.6 1.0
CD2 A:LEU90 4.3 19.8 1.0
CE1 A:PHE58 4.3 12.7 1.0
CB A:PHE94 4.3 26.3 1.0
CD1 A:PHE58 4.5 13.6 1.0
C10 A:WRA602 4.5 22.7 1.0
CM1 A:WRA602 4.6 16.2 1.0
C16 A:WRA602 4.7 29.2 1.0
SD A:MET55 4.9 36.4 1.0
CD1 A:PHE94 4.9 29.4 1.0
CZ A:PHE94 4.9 29.9 1.0

Chlorine binding site 2 out of 6 in 3rg9

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Chlorine binding site 2 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:35.7
occ:1.00
 CL2 A:WRA602 0.0 35.7 1.0
C15 A:WRA602 1.7 28.7 1.0
C14 A:WRA602 2.8 26.5 1.0
C16 A:WRA602 2.8 29.2 1.0
CG A:PRO91 3.4 23.9 1.0
CL3 A:WRA602 3.5 30.0 1.0
CD A:PRO91 3.6 22.5 1.0
O A:HOH1329 3.8 35.5 1.0
C13 A:WRA602 4.1 24.8 1.0
C17 A:WRA602 4.2 24.6 1.0
CE1 A:PHE94 4.5 31.1 1.0
C12 A:WRA602 4.7 23.8 1.0
O A:HOH1218 4.7 46.4 1.0
CB A:PRO91 4.7 23.8 1.0
CD1 A:PHE94 4.8 29.4 1.0
CE A:MET55 5.0 29.1 1.0

Chlorine binding site 3 out of 6 in 3rg9

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Chlorine binding site 3 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:30.0
occ:1.00
 CL3 A:WRA602 0.0 30.0 1.0
C16 A:WRA602 1.8 29.2 1.0
C17 A:WRA602 2.7 24.6 1.0
C15 A:WRA602 2.9 28.7 1.0
OG1 A:THR46 3.1 20.1 1.0
O A:HOH1099 3.2 25.1 1.0
CL2 A:WRA602 3.5 35.7 1.0
O A:SER89 3.8 20.3 1.0
O A:HOH1329 4.0 35.5 1.0
CD1 A:ILE47 4.1 26.2 1.0
N A:ILE47 4.1 21.3 1.0
C12 A:WRA602 4.1 23.8 1.0
O A:HOH1058 4.2 23.6 1.0
C14 A:WRA602 4.3 26.5 1.0
CG1 A:ILE47 4.3 22.1 1.0
CB A:THR46 4.3 21.9 1.0
CB A:ILE47 4.4 23.1 1.0
O A:HOH1218 4.5 46.4 1.0
OG A:SER89 4.6 18.3 1.0
C A:SER89 4.6 20.3 1.0
CD A:PRO91 4.6 22.5 1.0
CA A:THR46 4.6 20.4 1.0
CB A:SER89 4.7 19.5 1.0
C13 A:WRA602 4.8 24.8 1.0
C A:THR46 4.9 21.3 1.0
CA A:ILE47 4.9 22.1 1.0
CG A:PRO91 5.0 23.9 1.0

Chlorine binding site 4 out of 6 in 3rg9

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Chlorine binding site 4 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:21.9
occ:1.00
 CL1 B:WRA702 0.0 21.9 1.0
C13 B:WRA702 1.7 25.4 1.0
C14 B:WRA702 2.8 27.3 1.0
C12 B:WRA702 2.8 24.1 1.0
O11 B:WRA702 3.1 23.2 1.0
O B:HOH1001 3.7 23.3 1.0
CD1 B:PHE94 3.7 28.8 1.0
CD2 B:LEU97 3.9 16.8 1.0
O B:HOH1499 4.0 7.1 1.0
SD B:MET55 4.0 31.1 1.0
CG B:PHE94 4.1 29.3 1.0
C15 B:WRA702 4.1 29.5 1.0
C17 B:WRA702 4.2 25.1 1.0
CE1 B:PHE94 4.2 30.3 1.0
CD2 B:LEU90 4.3 19.9 1.0
CE1 B:PHE58 4.3 13.0 1.0
CB B:PHE94 4.3 26.2 1.0
CD1 B:PHE58 4.4 14.4 1.0
CM1 B:WRA702 4.5 18.0 1.0
C10 B:WRA702 4.5 22.3 1.0
C16 B:WRA702 4.7 30.6 1.0
CD2 B:PHE94 4.8 28.7 1.0
CE B:MET55 4.9 32.7 1.0
CZ B:PHE94 5.0 28.6 1.0

Chlorine binding site 5 out of 6 in 3rg9

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Chlorine binding site 5 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:38.6
occ:1.00
 CL2 B:WRA702 0.0 38.6 1.0
C15 B:WRA702 1.7 29.5 1.0
C14 B:WRA702 2.8 27.3 1.0
C16 B:WRA702 2.8 30.6 1.0
CG B:PRO91 3.5 24.1 1.0
CL3 B:WRA702 3.5 32.5 1.0
CD B:PRO91 3.7 22.2 1.0
O B:HOH1372 4.1 35.7 1.0
C13 B:WRA702 4.1 25.4 1.0
C17 B:WRA702 4.2 25.1 1.0
CE2 B:PHE94 4.2 31.0 1.0
CD2 B:PHE94 4.4 28.7 1.0
CE B:MET55 4.5 32.7 1.0
C12 B:WRA702 4.7 24.1 1.0
O B:HOH1388 4.7 41.1 1.0
CB B:PRO91 4.7 24.0 1.0
O B:HOH1360 4.7 36.3 1.0
SD B:MET55 4.9 31.1 1.0
CZ B:PHE94 4.9 28.6 1.0

Chlorine binding site 6 out of 6 in 3rg9

Go back to Chlorine Binding Sites List in 3rg9
Chlorine binding site 6 out of 6 in the Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei Dihydrofolate Reductase (Tbdhfr) in Complex with WR99210 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:32.5
occ:1.00
 CL3 B:WRA702 0.0 32.5 1.0
C16 B:WRA702 1.8 30.6 1.0
C17 B:WRA702 2.7 25.1 1.0
C15 B:WRA702 3.0 29.5 1.0
OG1 B:THR46 3.2 23.7 1.0
O B:HOH1370 3.3 32.1 1.0
CL2 B:WRA702 3.5 38.6 1.0
O B:HOH1388 3.6 41.1 1.0
O B:SER89 3.8 21.2 1.0
CD1 B:ILE47 4.1 25.1 1.0
O B:HOH1372 4.1 35.7 1.0
C12 B:WRA702 4.1 24.1 1.0
N B:ILE47 4.2 21.8 1.0
O B:HOH1031 4.3 23.0 1.0
C14 B:WRA702 4.3 27.3 1.0
CG1 B:ILE47 4.4 23.9 1.0
CB B:THR46 4.5 24.4 1.0
CB B:ILE47 4.5 23.8 1.0
CD B:PRO91 4.6 22.2 1.0
C B:SER89 4.6 21.0 1.0
OG B:SER89 4.7 19.6 1.0
CA B:THR46 4.8 22.1 1.0
C13 B:WRA702 4.8 25.4 1.0
CB B:SER89 4.8 20.4 1.0
CG B:PRO91 4.9 24.1 1.0

Reference:

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
Page generated: Sun Jul 21 03:39:38 2024

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