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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;
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;
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
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:
|
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
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:
|
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
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:
|
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
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:
|
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: Wed Jul 10 19:45:59 2024
ISSN: ISSN 0022-2623
PubMed: 19916554
DOI: 10.1021/JM901059X
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