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Chlorine in PDB 2wd7: Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750

Enzymatic activity of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750

All present enzymatic activity of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750:
1.5.1.33;

Protein crystallography data

The structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750, PDB code: 2wd7 was solved by D.A.Robinson, P.G.Wyatt, D.Spinks, R.Brenk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.677, 89.890, 82.695, 90.00, 115.48, 90.00
R / Rfree (%) 15.469 / 20.225

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 (pdb code 2wd7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750, PDB code: 2wd7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2wd7

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Chlorine binding site 1 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1269

b:34.6
occ:0.70
 CLA A:VGD1269 0.0 34.6 0.7
CAC A:VGD1269 1.7 16.4 0.3
CAH A:VGD1269 1.8 35.0 0.7
CAH A:VGD1269 2.5 15.5 0.3
CAE A:VGD1269 2.7 35.2 0.7
CAD A:VGD1269 2.8 16.4 0.3
CAC A:VGD1269 2.8 33.9 0.7
CLA A:VGD1269 2.8 15.2 0.3
O7N A:NAP269 3.2 23.9 1.0
O A:HOH2145 3.3 47.0 1.0
C7N A:NAP269 3.8 25.1 1.0
CD A:PRO210 3.8 33.2 1.0
CD1 A:LEU209 3.8 32.1 1.0
CAE A:VGD1269 3.8 15.5 0.3
CAJ A:VGD1269 4.0 35.1 0.7
CAK A:VGD1269 4.0 16.0 0.3
CAD A:VGD1269 4.1 33.2 0.7
CG A:PRO210 4.1 33.4 1.0
C4N A:NAP269 4.2 20.5 1.0
C3N A:NAP269 4.3 21.4 1.0
N7N A:NAP269 4.4 23.2 1.0
CAJ A:VGD1269 4.4 16.4 0.3
O A:LEU208 4.5 31.0 1.0
CE1 A:PHE97 4.5 26.6 1.0
CA A:LEU209 4.5 32.0 1.0
CAK A:VGD1269 4.6 34.7 0.7
N A:PRO210 4.7 33.0 1.0
CG2 A:VAL206 4.7 30.9 1.0
CZ A:PHE97 4.8 27.6 1.0

Chlorine binding site 2 out of 8 in 2wd7

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Chlorine binding site 2 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1269

b:15.2
occ:0.30
 CLA A:VGD1269 0.0 15.2 0.3
CAC A:VGD1269 1.5 33.9 0.7
CAH A:VGD1269 1.8 15.5 0.3
CAH A:VGD1269 2.3 35.0 0.7
CAD A:VGD1269 2.7 33.2 0.7
CAE A:VGD1269 2.7 15.5 0.3
CAC A:VGD1269 2.8 16.4 0.3
CLA A:VGD1269 2.8 34.6 0.7
O A:HOH2106 3.4 39.9 1.0
O A:HOH2132 3.5 35.7 1.0
O A:HOH2145 3.5 47.0 1.0
C4N A:NAP269 3.6 20.5 1.0
CAE A:VGD1269 3.7 35.2 0.7
CAK A:VGD1269 3.9 34.7 0.7
O A:GLY205 4.0 28.3 1.0
C5N A:NAP269 4.0 22.9 1.0
CZ A:PHE97 4.0 27.6 1.0
CAJ A:VGD1269 4.0 16.4 0.3
CAD A:VGD1269 4.1 16.4 0.3
CAJ A:VGD1269 4.3 35.1 0.7
C3N A:NAP269 4.4 21.4 1.0
OD2 A:ASP161 4.4 27.1 1.0
CE2 A:PHE97 4.5 24.4 1.0
O7N A:NAP269 4.5 23.9 1.0
CAK A:VGD1269 4.6 16.0 0.3
CE1 A:PHE97 4.6 26.6 1.0
C7N A:NAP269 4.8 25.1 1.0

Chlorine binding site 3 out of 8 in 2wd7

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Chlorine binding site 3 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1269

b:39.7
occ:0.70
 CLA B:VGD1269 0.0 39.7 0.7
CAC B:VGD1269 1.7 17.6 0.3
CAH B:VGD1269 1.8 38.8 0.7
CAH B:VGD1269 2.6 17.4 0.3
CAE B:VGD1269 2.7 38.7 0.7
CAD B:VGD1269 2.8 17.6 0.3
CAC B:VGD1269 2.8 38.3 0.7
CLA B:VGD1269 2.9 17.9 0.3
O B:HOH2141 3.1 40.0 1.0
O7N B:NAP269 3.4 21.7 1.0
CAE B:VGD1269 3.9 17.6 0.3
CD B:PRO210 3.9 43.0 1.0
C7N B:NAP269 4.0 20.3 1.0
CAJ B:VGD1269 4.0 38.8 0.7
CAK B:VGD1269 4.0 17.6 0.3
CAD B:VGD1269 4.1 38.5 0.7
CD2 B:LEU209 4.2 36.0 1.0
CG B:PRO210 4.4 43.7 1.0
C4N B:NAP269 4.5 18.2 1.0
CAJ B:VGD1269 4.5 16.9 0.3
N7N B:NAP269 4.5 21.5 1.0
C3N B:NAP269 4.5 19.7 1.0
CE1 B:PHE97 4.6 29.2 1.0
CAK B:VGD1269 4.6 38.1 0.7
CZ B:PHE97 4.7 27.0 1.0
O B:LEU208 4.7 36.9 1.0
CA B:LEU209 4.8 39.1 1.0
N B:PRO210 5.0 42.6 1.0

Chlorine binding site 4 out of 8 in 2wd7

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Chlorine binding site 4 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1269

b:17.9
occ:0.30
 CLA B:VGD1269 0.0 17.9 0.3
CAC B:VGD1269 1.5 38.3 0.7
CAH B:VGD1269 1.8 17.4 0.3
CAH B:VGD1269 2.4 38.8 0.7
CAD B:VGD1269 2.7 38.5 0.7
CAC B:VGD1269 2.7 17.6 0.3
CAE B:VGD1269 2.8 17.6 0.3
CLA B:VGD1269 2.9 39.7 0.7
O B:HOH2106 3.4 34.3 1.0
O B:HOH2105 3.5 26.7 1.0
C4N B:NAP269 3.6 18.2 1.0
CAE B:VGD1269 3.7 38.7 0.7
CAK B:VGD1269 3.9 38.1 0.7
O B:HOH2141 3.9 40.0 1.0
O B:GLY205 4.0 30.5 1.0
C5N B:NAP269 4.0 15.7 1.0
CAD B:VGD1269 4.1 17.6 0.3
CAJ B:VGD1269 4.1 16.9 0.3
CZ B:PHE97 4.1 27.0 1.0
CAJ B:VGD1269 4.3 38.8 0.7
O7N B:NAP269 4.4 21.7 1.0
C3N B:NAP269 4.5 19.7 1.0
CE2 B:PHE97 4.5 25.2 1.0
OD2 B:ASP161 4.5 30.6 1.0
CAK B:VGD1269 4.6 17.6 0.3
C7N B:NAP269 4.8 20.3 1.0
CE1 B:PHE97 4.8 29.2 1.0

Chlorine binding site 5 out of 8 in 2wd7

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Chlorine binding site 5 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1269

b:31.8
occ:0.70
 CLA C:VGD1269 0.0 31.8 0.7
CAH C:VGD1269 1.8 31.4 0.7
CAC C:VGD1269 1.9 18.8 0.3
CAH C:VGD1269 2.6 18.5 0.3
CAC C:VGD1269 2.8 30.5 0.7
CAE C:VGD1269 2.8 31.5 0.7
CLA C:VGD1269 2.8 19.1 0.3
CAD C:VGD1269 3.1 18.4 0.3
O7N C:NAP269 3.3 22.1 1.0
CD C:PRO210 3.8 38.8 1.0
C7N C:NAP269 3.9 23.2 1.0
CAE C:VGD1269 4.0 18.6 0.3
CAJ C:VGD1269 4.1 31.6 0.7
CAD C:VGD1269 4.1 30.7 0.7
CD2 C:LEU209 4.1 39.9 1.0
CG C:PRO210 4.2 39.1 1.0
CAK C:VGD1269 4.3 18.8 0.3
C4N C:NAP269 4.3 21.0 1.0
C3N C:NAP269 4.4 20.7 1.0
N7N C:NAP269 4.5 23.8 1.0
CG1 C:VAL206 4.5 29.1 1.0
CAK C:VGD1269 4.6 30.9 0.7
CE1 C:PHE97 4.6 28.0 1.0
CA C:LEU209 4.6 36.7 1.0
O C:LEU208 4.6 34.1 1.0
CAJ C:VGD1269 4.7 19.0 0.3
N C:PRO210 4.7 38.6 1.0
O C:GLY205 4.7 27.3 1.0
CZ C:PHE97 4.8 28.4 1.0
CA C:VAL206 5.0 28.9 1.0
CE C:MET213 5.0 45.7 1.0

Chlorine binding site 6 out of 8 in 2wd7

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Chlorine binding site 6 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1269

b:19.1
occ:0.30
 CLA C:VGD1269 0.0 19.1 0.3
CAC C:VGD1269 1.3 30.5 0.7
CAH C:VGD1269 1.8 18.5 0.3
CAH C:VGD1269 2.3 31.4 0.7
CAD C:VGD1269 2.4 30.7 0.7
CAE C:VGD1269 2.7 18.6 0.3
CAC C:VGD1269 2.8 18.8 0.3
CLA C:VGD1269 2.8 31.8 0.7
O C:HOH2115 3.3 29.9 1.0
C4N C:NAP269 3.5 21.0 1.0
CAE C:VGD1269 3.6 31.5 0.7
CAK C:VGD1269 3.7 30.9 0.7
O C:GLY205 3.8 27.3 1.0
C5N C:NAP269 3.9 20.9 1.0
CZ C:PHE97 4.0 28.4 1.0
CAJ C:VGD1269 4.0 19.0 0.3
CAD C:VGD1269 4.1 18.4 0.3
CAJ C:VGD1269 4.1 31.6 0.7
OD2 C:ASP161 4.3 28.1 1.0
C3N C:NAP269 4.3 20.7 1.0
CE2 C:PHE97 4.3 27.4 1.0
O7N C:NAP269 4.5 22.1 1.0
CAK C:VGD1269 4.6 18.8 0.3
CE1 C:PHE97 4.6 28.0 1.0
C7N C:NAP269 4.7 23.2 1.0
C6N C:NAP269 4.9 18.9 1.0
NAG C:VGD1269 4.9 30.6 0.7
OD1 C:ASP161 5.0 26.4 1.0

Chlorine binding site 7 out of 8 in 2wd7

Go back to Chlorine Binding Sites List in 2wd7
Chlorine binding site 7 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1269

b:39.8
occ:0.70
 CLA D:VGD1269 0.0 39.8 0.7
CAH D:VGD1269 1.8 39.5 0.7
CAC D:VGD1269 1.9 21.3 0.3
CAH D:VGD1269 2.6 20.6 0.3
CAE D:VGD1269 2.7 38.9 0.7
CAC D:VGD1269 2.8 38.5 0.7
CLA D:VGD1269 2.8 21.0 0.3
CAD D:VGD1269 3.0 20.4 0.3
O D:HOH2117 3.2 51.9 1.0
N7N D:NAP269 3.4 22.1 1.0
CD D:PRO210 3.7 35.5 1.0
C7N D:NAP269 3.9 21.9 1.0
CAE D:VGD1269 4.0 21.3 0.3
CAJ D:VGD1269 4.0 39.9 0.7
CAD D:VGD1269 4.1 39.4 0.7
CG D:PRO210 4.1 36.2 1.0
CD2 D:LEU209 4.2 34.9 1.0
CAK D:VGD1269 4.2 21.3 0.3
C4N D:NAP269 4.3 21.4 1.0
C3N D:NAP269 4.4 21.8 1.0
O7N D:NAP269 4.4 24.1 1.0
CE1 D:PHE97 4.5 28.6 1.0
CG2 D:VAL206 4.5 30.4 1.0
CAK D:VGD1269 4.6 39.5 0.7
CAJ D:VGD1269 4.6 21.2 0.3
CZ D:PHE97 4.6 27.6 1.0
N D:PRO210 4.8 35.8 1.0
O D:GLY205 4.9 28.6 1.0
CA D:LEU209 4.9 34.6 1.0
CE D:MET213 5.0 32.2 1.0
O D:LEU208 5.0 34.1 1.0

Chlorine binding site 8 out of 8 in 2wd7

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Chlorine binding site 8 out of 8 in the Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Complex with Nadp and DDD00066750 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1269

b:21.0
occ:0.30
 CLA D:VGD1269 0.0 21.0 0.3
CAC D:VGD1269 1.4 38.5 0.7
CAH D:VGD1269 1.8 20.6 0.3
CAH D:VGD1269 2.3 39.5 0.7
CAD D:VGD1269 2.5 39.4 0.7
CAC D:VGD1269 2.7 21.3 0.3
CAE D:VGD1269 2.8 21.3 0.3
CLA D:VGD1269 2.8 39.8 0.7
O D:HOH2112 3.2 35.6 1.0
O D:HOH2095 3.2 29.3 1.0
C4N D:NAP269 3.5 21.4 1.0
CAE D:VGD1269 3.6 38.9 0.7
CAK D:VGD1269 3.8 39.5 0.7
C5N D:NAP269 3.8 23.8 1.0
O D:GLY205 3.9 28.6 1.0
CAJ D:VGD1269 4.0 21.2 0.3
CAD D:VGD1269 4.1 20.4 0.3
CZ D:PHE97 4.1 27.6 1.0
O D:HOH2117 4.2 51.9 1.0
CAJ D:VGD1269 4.2 39.9 0.7
OD2 D:ASP161 4.3 30.1 1.0
CE2 D:PHE97 4.3 26.8 1.0
C3N D:NAP269 4.3 21.8 1.0
N7N D:NAP269 4.5 22.1 1.0
CAK D:VGD1269 4.6 21.3 0.3
C7N D:NAP269 4.7 21.9 1.0
CE1 D:PHE97 4.7 28.6 1.0
C6N D:NAP269 4.9 19.6 1.0
OD1 D:ASP161 5.0 30.2 1.0

Reference:

C.P.Mpamhanga, D.Spinks, L.B.Tulloch, E.J.Shanks, D.A.Robinson, I.T.Collie, A.H.Fairlamb, P.G.Wyatt, J.A.Frearson, W.N.Hunter, I.H.Gilbert, R.Brenk. One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived From Fragment Hits Discovered By Virtual Screening. J.Med.Chem. V. 52 4454 2009.
ISSN: ISSN 0022-2623
PubMed: 19527033
DOI: 10.1021/JM900414X
Page generated: Sat Jul 20 12:42:28 2024

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