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Bromine in PDB 3e0q: Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor

Enzymatic activity of Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor

All present enzymatic activity of Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor:
2.4.2.1;

Protein crystallography data

The structure of Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor, PDB code: 3e0q was solved by H.M.Pereira, V.Berdini, M.R.Ferri, A.Cleasby, R.C.Garratt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.32 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.849, 120.018, 131.399, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 23.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor (pdb code 3e0q). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor, PDB code: 3e0q:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 3e0q

Go back to Bromine Binding Sites List in 3e0q
Bromine binding site 1 out of 3 in the Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor


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 Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br400

b:36.0
occ:0.60
 BR A:JFD400 0.0 36.0 0.6
C5 A:JFD400 1.9 14.7 0.6
C4 A:JFD400 3.0 11.8 0.6
C6 A:JFD400 3.1 14.5 0.6
O A:HOH450 3.2 30.4 1.0
O8 A:JFD400 3.2 16.4 0.6
N7 A:JFD400 3.4 14.3 0.6
O A:ALA118 3.4 16.1 1.0
O A:HOH460 3.5 15.2 1.0
N A:MET221 3.7 10.2 1.0
CA A:GLY220 3.8 14.6 1.0
CG A:MET221 4.1 12.3 1.0
C A:ALA118 4.2 13.0 1.0
C A:GLY220 4.2 15.3 1.0
O A:HOH538 4.2 26.0 1.0
N3 A:JFD400 4.3 14.0 0.6
SD A:MET221 4.3 14.2 1.0
N1 A:JFD400 4.4 20.5 0.6
CB A:MET221 4.4 9.2 1.0
O A:VAL219 4.6 12.3 1.0
CA A:ALA119 4.6 14.6 1.0
CE A:MET221 4.7 12.3 1.0
CA A:MET221 4.7 9.9 1.0
CB A:ALA118 4.7 14.0 1.0
N A:ALA119 4.8 12.8 1.0
O A:HOH405 4.8 24.7 1.0
C2 A:JFD400 4.9 11.2 0.6
N A:GLY220 5.0 8.9 1.0

Bromine binding site 2 out of 3 in 3e0q

Go back to Bromine Binding Sites List in 3e0q
Bromine binding site 2 out of 3 in the Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor


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 Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:34.6
occ:0.60
 BR B:JFD401 0.0 34.6 0.6
C5 B:JFD401 1.9 18.8 0.6
C4 B:JFD401 2.9 14.1 0.6
O8 B:JFD401 3.0 10.3 0.6
C6 B:JFD401 3.1 20.8 0.6
N7 B:JFD401 3.4 24.4 0.6
CE B:MET221 3.4 9.8 0.4
O B:ALA118 3.7 13.2 1.0
O B:HOH478 3.7 41.1 1.0
CA B:GLY220 3.9 9.3 1.0
N B:MET221 4.2 10.1 1.0
N3 B:JFD401 4.2 14.9 0.6
O B:HOH417 4.3 12.9 1.0
CG B:MET221 4.3 12.3 0.6
SD B:MET221 4.3 14.1 0.6
O B:HOH473 4.4 23.5 1.0
N1 B:JFD401 4.4 23.3 0.6
O B:VAL219 4.5 13.9 1.0
C B:GLY220 4.5 10.1 1.0
CE2 B:TYR202 4.5 26.0 1.0
C B:ALA118 4.5 13.9 1.0
CA B:ALA119 4.6 12.1 1.0
CG B:MET221 4.6 12.2 0.4
CE B:MET221 4.7 8.7 0.6
SD B:MET221 4.8 12.5 0.4
C2 B:JFD401 4.8 19.1 0.6
N B:ALA119 4.9 13.5 1.0
CB B:MET221 4.9 10.4 0.6
CB B:MET221 5.0 10.5 0.4

Bromine binding site 3 out of 3 in 3e0q

Go back to Bromine Binding Sites List in 3e0q
Bromine binding site 3 out of 3 in the Crystal Structure of Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor


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 Schistosoma Mansoni Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br402

b:32.3
occ:0.60
 BR C:JFD402 0.0 32.3 0.6
C5 C:JFD402 1.9 18.4 0.6
C6 C:JFD402 3.0 16.7 0.6
C4 C:JFD402 3.0 13.0 0.6
O8 C:JFD402 3.1 9.2 0.6
N7 C:JFD402 3.2 14.7 0.6
O C:ALA118 3.2 16.3 1.0
CE C:MET221 3.3 14.8 1.0
O C:HOH536 3.5 32.1 1.0
O C:HOH477 3.6 17.1 1.0
N C:MET221 3.8 10.2 1.0
CA C:GLY220 3.9 10.7 1.0
C C:ALA118 4.1 15.0 1.0
CG C:MET221 4.3 11.2 1.0
C C:GLY220 4.3 11.5 1.0
O C:HOH518 4.3 29.9 1.0
N1 C:JFD402 4.4 21.3 0.6
N3 C:JFD402 4.4 12.4 0.6
SD C:MET221 4.5 14.8 1.0
CB C:MET221 4.5 8.8 1.0
CB C:ALA118 4.6 12.7 1.0
CA C:ALA119 4.6 12.6 1.0
O C:VAL219 4.6 10.8 1.0
N C:ALA119 4.7 9.8 1.0
CA C:MET221 4.8 10.6 1.0
C2 C:JFD402 4.9 11.7 0.6
CA C:ALA118 4.9 13.5 1.0

Reference:

H.M.Pereira, V.Berdini, M.R.Ferri, A.Cleasby, R.C.Garratt. Crystal Structure of Schistosoma Purine Nucleoside Phosphorylase Complexed with A Novel Monocyclic Inhibitor. Acta Trop. V. 114 97 2010.
ISSN: ISSN 0001-706X
PubMed: 20122887
DOI: 10.1016/J.ACTATROPICA.2010.01.010
Page generated: Wed Jul 10 19:27:29 2024

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