Atomistry » Chlorine » PDB 6hkj-6hs1 » 6hnr
Atomistry »
  Chlorine »
    PDB 6hkj-6hs1 »
      6hnr »

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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Go back to Chlorine Binding Sites List in 6hnr
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy