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Chlorine in PDB 6hnr: Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)

Protein crystallography data

The structure of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217), PDB code: 6hnr was solved by G.Landi, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.32 / 1.58
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.787, 90.449, 82.727, 90.00, 115.52, 90.00
R / Rfree (%) 17.2 / 20.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) (pdb code 6hnr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217), PDB code: 6hnr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 6hnr

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Chlorine binding site 1 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:45.1
occ:0.70
 CL1 A:GFE302 0.0 45.1 0.7
C6 A:GFE302 1.7 33.3 0.7
C5 A:GFE302 2.7 29.0 0.7
C7 A:GFE302 2.7 32.0 0.7
O7N A:NAP301 3.1 22.2 0.9
CL2 A:GFE302 3.2 46.8 0.7
CD2 A:LEU209 3.5 28.9 1.0
CG1 A:VAL206 3.8 30.3 1.0
CA A:VAL206 3.8 21.9 1.0
CB A:VAL206 3.8 27.6 1.0
C4 A:GFE302 4.0 24.6 0.7
C8 A:GFE302 4.0 35.2 0.7
C7N A:NAP301 4.0 21.9 0.9
O A:SER207 4.0 26.0 1.0
CA A:LEU209 4.1 25.5 1.0
N A:SER207 4.1 21.0 1.0
CG A:LEU209 4.2 28.8 1.0
O A:LEU208 4.2 24.4 1.0
CD A:PRO210 4.3 33.7 1.0
C A:VAL206 4.4 20.9 1.0
C9 A:GFE302 4.5 28.1 0.7
O A:GLY205 4.6 25.4 1.0
C A:LEU208 4.6 27.7 1.0
N7N A:NAP301 4.6 18.0 0.9
CB A:LEU209 4.7 24.9 1.0
N A:LEU209 4.7 23.6 1.0
C A:SER207 4.7 24.2 1.0
C4N A:NAP301 4.7 19.3 0.9
C3N A:NAP301 4.9 18.6 0.9

Chlorine binding site 2 out of 10 in 6hnr

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Chlorine binding site 2 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:46.8
occ:0.70
 CL2 A:GFE302 0.0 46.8 0.7
C7 A:GFE302 1.7 32.0 0.7
C8 A:GFE302 2.7 35.2 0.7
C6 A:GFE302 2.7 33.3 0.7
CL1 A:GFE302 3.2 45.1 0.7
CE2 A:TRP221 3.8 39.9 1.0
CE A:MET213 3.8 38.4 1.0
NE1 A:TRP221 3.8 34.5 1.0
C9 A:GFE302 4.0 28.1 0.7
CD2 A:TRP221 4.0 34.9 1.0
C5 A:GFE302 4.0 29.0 0.7
CD1 A:TRP221 4.1 34.2 1.0
CG A:TRP221 4.2 31.4 1.0
CD2 A:LEU209 4.2 28.9 1.0
CZ2 A:TRP221 4.3 38.9 1.0
CG1 A:VAL206 4.4 30.3 1.0
C4 A:GFE302 4.5 24.6 0.7
CE3 A:TRP221 4.6 36.0 1.0
CD A:PRO210 4.6 33.7 1.0
O A:HOH589 4.7 36.4 0.6
CH2 A:TRP221 4.8 38.0 1.0
SD A:MET213 4.9 39.6 1.0
CZ3 A:TRP221 5.0 38.4 1.0

Chlorine binding site 3 out of 10 in 6hnr

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Chlorine binding site 3 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:27.8
occ:0.40
 CL1 B:GFE303 0.0 27.8 0.4
C6 B:GFE303 1.7 23.2 0.4
C8 B:GFE303 1.8 23.6 0.3
C7 B:GFE303 2.3 27.0 0.3
CL2 B:GFE303 2.3 28.0 0.3
C5 B:GFE303 2.7 21.0 0.4
C7 B:GFE303 2.7 23.4 0.4
C9 B:GFE303 3.1 23.4 0.3
CL2 B:GFE303 3.2 28.7 0.4
O7N B:NAP301 3.2 19.1 0.9
CD2 B:LEU209 3.4 33.6 1.0
CG1 B:VAL206 3.4 26.3 1.0
C6 B:GFE303 3.7 26.9 0.3
CA B:VAL206 3.9 18.7 1.0
C4 B:GFE303 4.0 17.9 0.4
C8 B:GFE303 4.0 22.6 0.4
CG B:LEU209 4.0 28.7 1.0
CB B:VAL206 4.1 22.4 1.0
N B:SER207 4.1 18.0 1.0
O B:SER207 4.1 21.8 1.0
C7N B:NAP301 4.2 17.1 0.9
C4 B:GFE303 4.2 22.0 0.3
CA B:LEU209 4.2 21.2 1.0
O B:LEU208 4.4 20.3 1.0
CD B:PRO210 4.4 26.6 1.0
CG2 B:VAL206 4.4 26.1 1.0
C5 B:GFE303 4.4 25.6 0.3
C9 B:GFE303 4.5 19.7 0.4
C B:VAL206 4.5 16.7 1.0
O B:GLY205 4.6 25.3 1.0
CB B:LEU209 4.6 24.4 1.0
C B:LEU208 4.8 22.2 1.0
N B:LEU209 4.8 20.5 1.0
C B:SER207 4.8 18.7 1.0
C4N B:NAP301 4.8 16.7 0.9
N7N B:NAP301 4.9 16.5 0.9
CL1 B:GFE303 4.9 32.4 0.3
C10 B:GFE303 4.9 16.2 0.4

Chlorine binding site 4 out of 10 in 6hnr

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Chlorine binding site 4 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:32.4
occ:0.30
 CL1 B:GFE303 0.0 32.4 0.3
C6 B:GFE303 1.7 26.9 0.3
C8 B:GFE303 1.8 22.6 0.4
C7 B:GFE303 2.4 23.4 0.4
C5 B:GFE303 2.7 25.6 0.3
CL2 B:GFE303 2.7 28.7 0.4
C7 B:GFE303 2.7 27.0 0.3
C9 B:GFE303 2.9 19.7 0.4
CL2 B:GFE303 3.2 28.0 0.3
C6 B:GFE303 3.6 23.2 0.4
O B:HOH596 3.6 38.8 0.5
CE B:MET213 3.8 28.1 1.0
CZ B:PHE97 3.9 25.5 1.0
CE1 B:PHE97 3.9 24.9 1.0
C4 B:GFE303 3.9 17.9 0.4
C4 B:GFE303 4.0 22.0 0.3
C8 B:GFE303 4.0 23.6 0.3
CG B:PRO210 4.0 32.8 1.0
C5 B:GFE303 4.2 21.0 0.4
C9 B:GFE303 4.5 23.4 0.3
CD B:PRO210 4.5 26.6 1.0
C11 B:GFE303 4.9 17.4 0.4
CL1 B:GFE303 4.9 27.8 0.4
CE2 B:PHE97 4.9 21.7 1.0
NE1 B:TRP221 5.0 35.2 1.0
CD1 B:PHE97 5.0 24.8 1.0

Chlorine binding site 5 out of 10 in 6hnr

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Chlorine binding site 5 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:28.7
occ:0.40
 CL2 B:GFE303 0.0 28.7 0.4
CL2 B:GFE303 1.0 28.0 0.3
C7 B:GFE303 1.7 23.4 0.4
C7 B:GFE303 2.1 27.0 0.3
C8 B:GFE303 2.7 22.6 0.4
C6 B:GFE303 2.7 26.9 0.3
CL1 B:GFE303 2.7 32.4 0.3
C6 B:GFE303 2.7 23.2 0.4
CL1 B:GFE303 3.2 27.8 0.4
C8 B:GFE303 3.3 23.6 0.3
CE2 B:TRP221 3.4 33.1 1.0
NE1 B:TRP221 3.6 35.2 1.0
CZ2 B:TRP221 3.7 35.5 1.0
CD2 B:TRP221 3.7 30.8 1.0
CD1 B:TRP221 4.0 29.8 1.0
C9 B:GFE303 4.0 19.7 0.4
C5 B:GFE303 4.0 21.0 0.4
C5 B:GFE303 4.0 25.6 0.3
CG B:TRP221 4.1 28.2 1.0
CE B:MET213 4.2 28.1 1.0
CD2 B:LEU209 4.3 33.6 1.0
CH2 B:TRP221 4.3 33.4 1.0
CE3 B:TRP221 4.3 34.2 1.0
C9 B:GFE303 4.5 23.4 0.3
C4 B:GFE303 4.5 17.9 0.4
CZ3 B:TRP221 4.5 35.8 1.0
O B:HOH512 4.8 46.2 1.0
C4 B:GFE303 4.8 22.0 0.3
CD B:PRO210 5.0 26.6 1.0

Chlorine binding site 6 out of 10 in 6hnr

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Chlorine binding site 6 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:28.0
occ:0.30
 CL2 B:GFE303 0.0 28.0 0.3
CL2 B:GFE303 1.0 28.7 0.4
C7 B:GFE303 1.7 23.4 0.4
C7 B:GFE303 1.7 27.0 0.3
C6 B:GFE303 2.2 23.2 0.4
CL1 B:GFE303 2.3 27.8 0.4
C8 B:GFE303 2.7 23.6 0.3
C6 B:GFE303 2.7 26.9 0.3
C8 B:GFE303 2.9 22.6 0.4
CL1 B:GFE303 3.2 32.4 0.3
CD2 B:LEU209 3.4 33.6 1.0
C5 B:GFE303 3.5 21.0 0.4
C9 B:GFE303 4.0 23.4 0.3
C5 B:GFE303 4.0 25.6 0.3
C9 B:GFE303 4.0 19.7 0.4
CE2 B:TRP221 4.1 33.1 1.0
NE1 B:TRP221 4.1 35.2 1.0
CE B:MET213 4.1 28.1 1.0
CD2 B:TRP221 4.1 30.8 1.0
CD1 B:TRP221 4.2 29.8 1.0
CG B:TRP221 4.2 28.2 1.0
CD B:PRO210 4.3 26.6 1.0
C4 B:GFE303 4.3 17.9 0.4
C4 B:GFE303 4.5 22.0 0.3
CG1 B:VAL206 4.6 26.3 1.0
CZ2 B:TRP221 4.6 35.5 1.0
CG B:LEU209 4.7 28.7 1.0
CE3 B:TRP221 4.7 34.2 1.0
CG B:PRO210 4.8 32.8 1.0
SD B:MET213 4.8 28.8 1.0
CB B:TRP221 4.9 20.9 1.0
CG2 B:VAL206 5.0 26.1 1.0

Chlorine binding site 7 out of 10 in 6hnr

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Chlorine binding site 7 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:40.1
occ:0.35
 CL1 C:GFE304 0.0 40.1 0.3
C6 C:GFE304 1.7 31.8 0.3
C5 C:GFE304 2.7 27.9 0.3
C7 C:GFE304 2.7 30.9 0.3
O7N C:NAP301 3.1 24.1 0.6
CL2 C:GFE304 3.2 36.2 0.3
CA C:VAL206 3.7 34.5 1.0
N C:SER207 3.8 31.5 1.0
C4 C:GFE304 4.0 24.6 0.3
C7N C:NAP301 4.0 25.5 0.6
C8 C:GFE304 4.0 29.2 0.3
O C:SER207 4.0 51.5 1.0
CA C:LEU209 4.1 27.8 0.5
O C:GLY205 4.1 38.1 1.0
CB C:VAL206 4.2 35.6 1.0
CD C:PRO210 4.2 35.7 0.5
O C:LEU208 4.2 26.4 0.5
C C:VAL206 4.2 34.6 1.0
C9 C:GFE304 4.5 26.6 0.3
N7N C:NAP301 4.6 25.1 0.6
C C:SER207 4.6 38.1 1.0
C C:LEU208 4.6 30.7 0.5
N C:LEU209 4.6 27.1 0.5
CB C:LEU209 4.7 26.6 0.5
N C:VAL206 4.7 34.2 1.0
C4N C:NAP301 4.7 23.5 0.6
C C:GLY205 4.8 35.3 1.0
CA C:SER207 4.9 34.4 1.0
C3N C:NAP301 4.9 22.9 0.6
C10 C:GFE304 5.0 22.1 0.3

Chlorine binding site 8 out of 10 in 6hnr

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Chlorine binding site 8 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:36.2
occ:0.35
 CL2 C:GFE304 0.0 36.2 0.3
C7 C:GFE304 1.7 30.9 0.3
C8 C:GFE304 2.7 29.2 0.3
C6 C:GFE304 2.7 31.8 0.3
CL1 C:GFE304 3.2 40.1 0.3
NE1 C:TRP221 3.6 34.6 0.6
CD1 C:TRP221 3.8 35.0 0.6
C9 C:GFE304 4.0 26.6 0.3
C5 C:GFE304 4.0 27.9 0.3
CE2 C:TRP221 4.1 34.7 0.6
CG C:TRP221 4.3 35.9 0.6
SD C:MET213 4.5 34.2 0.5
CD2 C:TRP221 4.5 30.9 0.6
C4 C:GFE304 4.5 24.6 0.3
CD C:PRO210 4.6 35.7 0.5
CZ2 C:TRP221 4.8 33.1 0.6

Chlorine binding site 9 out of 10 in 6hnr

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Chlorine binding site 9 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:57.1
occ:0.70
 CL1 D:GFE302 0.0 57.1 0.7
C6 D:GFE302 1.7 43.5 0.7
C5 D:GFE302 2.7 37.5 0.7
C7 D:GFE302 2.7 40.5 0.7
O7N D:NAP301 2.9 19.8 0.9
CL2 D:GFE302 3.2 53.0 0.7
CD2 D:LEU209 3.4 28.5 1.0
CG1 D:VAL206 3.6 27.0 1.0
CA D:VAL206 3.8 18.3 1.0
N D:SER207 3.9 17.8 1.0
C7N D:NAP301 3.9 20.7 0.9
C4 D:GFE302 4.0 31.5 0.7
O D:SER207 4.0 25.5 1.0
C8 D:GFE302 4.0 43.2 0.7
O D:LEU208 4.1 23.2 1.0
CB D:VAL206 4.2 25.5 1.0
CG D:LEU209 4.3 29.8 1.0
C D:VAL206 4.3 15.9 1.0
CA D:LEU209 4.4 28.2 1.0
CG2 D:VAL206 4.4 27.8 1.0
C9 D:GFE302 4.5 36.2 0.7
O D:GLY205 4.5 26.3 1.0
N7N D:NAP301 4.5 19.1 0.9
C D:SER207 4.6 21.5 1.0
C4N D:NAP301 4.6 18.4 0.9
C D:LEU208 4.6 26.8 1.0
CD D:PRO210 4.7 40.4 1.0
C3N D:NAP301 4.8 17.4 0.9
N D:LEU209 4.8 22.3 1.0
CA D:SER207 4.9 20.8 1.0
CB D:LEU209 4.9 27.5 1.0

Chlorine binding site 10 out of 10 in 6hnr

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Chlorine binding site 10 out of 10 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 1 (F217) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:53.0
occ:0.70
 CL2 D:GFE302 0.0 53.0 0.7
C7 D:GFE302 1.7 40.5 0.7
C8 D:GFE302 2.7 43.2 0.7
C6 D:GFE302 2.7 43.5 0.7
CL1 D:GFE302 3.2 57.1 0.7
CE2 D:TRP221 3.8 42.4 1.0
C9 D:GFE302 4.0 36.2 0.7
CD2 D:TRP221 4.0 39.2 1.0
C5 D:GFE302 4.0 37.5 0.7
NE1 D:TRP221 4.0 42.4 1.0
CZ2 D:TRP221 4.1 44.3 1.0
CD2 D:LEU209 4.2 28.5 1.0
CG D:TRP221 4.3 33.4 1.0
CD1 D:TRP221 4.3 39.3 1.0
CE3 D:TRP221 4.4 43.7 1.0
CH2 D:TRP221 4.5 43.4 1.0
C4 D:GFE302 4.5 31.5 0.7
CZ3 D:TRP221 4.7 44.9 1.0
O D:HOH586 4.7 47.4 1.0
CE D:MET213 4.7 32.6 1.0

Reference:

G.Landi, P.Linciano, C.Borsari, C.P.Bertolacini, C.B.Moraes, A.Cordeiro-Da-Silva, S.Gul, G.Witt, M.Kuzikov, M.P.Costi, C.Pozzi, S.Mangani. Structural Insights Into the Development of Cycloguanil Derivatives Astrypanosoma Bruceipteridine-Reductase-1 Inhibitors. Acs Infect Dis. V. 5 1105 2019.
ISSN: ESSN 2373-8227
PubMed: 31012301
DOI: 10.1021/ACSINFECDIS.8B00358
Page generated: Sun Jul 28 00:59:48 2024

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