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Bromine in PDB 3jqc: Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)

Enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)

All present enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2):
1.5.1.33;

Protein crystallography data

The structure of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2), PDB code: 3jqc was solved by L.B.Tulloch, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.65 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.862, 89.114, 84.246, 90.00, 116.08, 90.00
R / Rfree (%) 16.8 / 20.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) (pdb code 3jqc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2), PDB code: 3jqc:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3jqc

Go back to Bromine Binding Sites List in 3jqc
Bromine binding site 1 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br270

b:20.6
occ:1.00
BR15 A:JU2270 0.0 20.6 1.0
C8 A:JU2270 2.0 17.2 1.0
N9 A:JU2270 2.9 17.0 1.0
C7 A:JU2270 3.0 14.7 1.0
C10 A:JU2270 3.3 19.8 1.0
O A:HOH319 3.3 15.9 1.0
O A:HOH288 3.3 13.7 1.0
C4N A:NAP269 3.6 13.3 1.0
O A:HOH640 3.8 32.0 1.0
OD2 A:ASP161 3.8 18.9 1.0
O A:HOH391 3.8 34.1 1.0
C5N A:NAP269 3.8 16.5 1.0
O A:GLY205 3.9 18.2 1.0
N11 A:JU2270 3.9 20.2 1.0
C5 A:JU2270 4.1 12.6 1.0
C4 A:JU2270 4.2 14.3 1.0
CE2 A:PHE97 4.2 17.5 1.0
CZ A:PHE97 4.2 16.6 1.0
OH A:TYR174 4.4 13.9 1.0
C3N A:NAP269 4.5 15.8 1.0
O A:HOH547 4.5 37.5 1.0
CG A:ASP161 4.5 17.2 1.0
OD1 A:ASP161 4.6 15.4 1.0
C6N A:NAP269 4.8 13.9 1.0
O7N A:NAP269 4.9 20.6 1.0
C7N A:NAP269 4.9 15.0 1.0

Bromine binding site 2 out of 4 in 3jqc

Go back to Bromine Binding Sites List in 3jqc
Bromine binding site 2 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br270

b:21.2
occ:1.00
BR15 B:JU2270 0.0 21.2 1.0
C8 B:JU2270 2.0 16.7 1.0
N9 B:JU2270 2.9 16.9 1.0
C7 B:JU2270 3.0 18.3 1.0
C10 B:JU2270 3.3 14.3 1.0
O B:HOH507 3.4 24.4 1.0
C4N B:NAP269 3.6 13.9 1.0
OD2 B:ASP161 3.6 22.6 1.0
CG2 B:VAL206 3.7 23.5 1.0
C5N B:NAP269 3.9 16.3 1.0
N11 B:JU2270 4.0 20.3 1.0
CA B:VAL206 4.0 25.2 1.0
C5 B:JU2270 4.1 14.8 1.0
CE2 B:PHE97 4.1 17.1 1.0
C4 B:JU2270 4.2 16.7 1.0
CZ B:PHE97 4.2 13.3 1.0
O B:GLY205 4.2 20.3 1.0
CB B:VAL206 4.2 28.2 1.0
CG1 B:VAL206 4.3 29.5 1.0
OH B:TYR174 4.3 16.7 1.0
CG B:ASP161 4.4 19.4 1.0
N B:VAL206 4.5 24.6 1.0
C3N B:NAP269 4.5 13.0 1.0
OD1 B:ASP161 4.6 22.7 1.0
C B:GLY205 4.6 22.2 1.0
SG B:CYS168 4.7 26.9 1.0
O7N B:NAP269 4.8 19.5 1.0
CE2 B:TYR174 4.9 9.6 1.0
C6N B:NAP269 4.9 19.7 1.0
CZ B:TYR174 4.9 13.8 1.0
C7N B:NAP269 4.9 12.1 1.0
CD2 B:PHE97 4.9 15.8 1.0

Bromine binding site 3 out of 4 in 3jqc

Go back to Bromine Binding Sites List in 3jqc
Bromine binding site 3 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br270

b:22.4
occ:1.00
BR15 C:JU2270 0.0 22.4 1.0
C8 C:JU2270 2.0 17.6 1.0
N9 C:JU2270 2.9 16.8 1.0
C7 C:JU2270 3.0 14.8 1.0
O C:HOH372 3.3 58.2 1.0
C10 C:JU2270 3.4 19.2 1.0
C4N C:NAP269 3.6 16.1 1.0
OD2 C:ASP161 3.6 17.9 1.0
O C:HOH488 3.7 27.4 1.0
O C:GLY205 3.8 19.2 0.4
C5N C:NAP269 3.8 15.1 1.0
N11 C:JU2270 4.0 18.1 1.0
CA C:VAL206 4.0 21.7 0.6
CG2 C:VAL206 4.0 23.9 0.6
C5 C:JU2270 4.1 13.9 1.0
CZ C:PHE97 4.2 14.0 1.0
CE2 C:PHE97 4.2 16.5 1.0
C4 C:JU2270 4.2 16.7 1.0
O C:GLY205 4.2 15.5 0.6
CG1 C:VAL206 4.3 17.7 0.6
CB C:VAL206 4.3 22.7 0.6
N C:VAL206 4.4 19.9 0.6
OH C:TYR174 4.4 15.7 1.0
CG C:ASP161 4.4 19.1 1.0
C3N C:NAP269 4.5 15.6 1.0
OD1 C:ASP161 4.6 23.5 1.0
C C:GLY205 4.6 20.4 0.6
C6N C:NAP269 4.8 17.1 1.0
SG C:CYS168 4.8 18.2 0.5
CE2 C:TYR174 4.9 9.7 1.0
O C:HOH545 4.9 43.4 1.0
O7N C:NAP269 4.9 16.6 1.0
CZ C:TYR174 4.9 16.3 1.0
C C:GLY205 5.0 20.8 0.4
C7N C:NAP269 5.0 15.2 1.0

Bromine binding site 4 out of 4 in 3jqc

Go back to Bromine Binding Sites List in 3jqc
Bromine binding site 4 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor (Nadp+) and Inhibitor 2- Amino-6-Bromo-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidine-5- Carbonitrile (JU2) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br270

b:22.5
occ:1.00
BR15 D:JU2270 0.0 22.5 1.0
C8 D:JU2270 2.0 17.9 1.0
N9 D:JU2270 2.9 17.6 1.0
C7 D:JU2270 3.0 22.1 1.0
O D:HOH335 3.2 23.3 1.0
C10 D:JU2270 3.3 22.1 1.0
C4N D:NAP269 3.6 12.9 1.0
O D:HOH389 3.7 28.6 1.0
OD2 D:ASP161 3.7 20.3 1.0
C5N D:NAP269 3.8 16.0 1.0
N11 D:JU2270 3.9 23.7 1.0
O D:GLY205 4.0 18.6 1.0
C5 D:JU2270 4.1 21.2 1.0
CE2 D:PHE97 4.2 10.6 1.0
C4 D:JU2270 4.2 20.9 1.0
CZ D:PHE97 4.2 17.9 1.0
OH D:TYR174 4.3 9.5 1.0
C3N D:NAP269 4.5 18.5 1.0
CG D:ASP161 4.5 17.6 1.0
OD1 D:ASP161 4.5 18.8 1.0
O D:HOH385 4.7 29.4 1.0
C6N D:NAP269 4.8 16.9 1.0
SG D:CYS168 4.8 20.3 0.5
O7N D:NAP269 4.8 21.9 1.0
C7N D:NAP269 5.0 15.7 1.0
CE2 D:TYR174 5.0 10.1 1.0
CZ D:TYR174 5.0 7.7 1.0

Reference:

L.B.Tulloch, V.P.Martini, J.Iulek, J.K.Huggan, J.H.Lee, C.L.Gibson, T.K.Smith, C.J.Suckling, W.N.Hunter. Structure-Based Design of Pteridine Reductase Inhibitors Targeting African Sleeping Sickness and the Leishmaniases. J.Med.Chem. V. 53 221 2010.
ISSN: ISSN 0022-2623
PubMed: 19916554
DOI: 10.1021/JM901059X
Page generated: Mon Jul 7 05:29:23 2025

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