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 / R_free (%)*	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

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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

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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

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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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