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PDBsum entry 3d1v
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References listed in PDB file
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Key reference
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Title
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Structural studies of human purine nucleoside phosphorylase: towards a new specific empirical scoring function.
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Authors
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L.F.Timmers,
R.A.Caceres,
A.L.Vivan,
L.M.Gava,
R.Dias,
R.G.Ducati,
L.A.Basso,
D.S.Santos,
W.F.De azevedo.
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Ref.
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Arch Biochem Biophys, 2008,
479,
28-38.
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PubMed id
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Abstract
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Human purine nucleoside phosphorylase (HsPNP) is a target for inhibitor
development aiming at T-cell immune response modulation. In this work, we report
the development of a new set of empirical scoring functions and its application
to evaluate binding affinities and docking results. To test these new functions,
we solved the structure of HsPNP and 2-mercapto-4(3H)-quinazolinone (HsPNP:MQU)
binary complex at 2.7A resolution using synchrotron radiation, and used these
functions to predict ligand position obtained in docking simulations. We also
employed molecular dynamics simulations to analyze HsPNP in two conditions, as
apoenzyme and in the binary complex form, in order to assess the structural
features responsible for stability. Analysis of the structural differences
between systems provides explanation for inhibitor binding. The use of these
scoring functions to evaluate binding affinities and molecular docking results
may be used to guide future efforts on virtual screening focused on HsPNP.
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Secondary reference #1
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Title
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Crystal structure of human purine nucleoside phosphorylase at 2.3a resolution.
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Authors
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W.F.De azevedo,
F.Canduri,
D.M.Dos santos,
R.G.Silva,
J.S.De oliveira,
L.P.De carvalho,
L.A.Basso,
M.A.Mendes,
M.S.Palma,
D.S.Santos.
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Ref.
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Biochem Biophys Res Commun, 2003,
308,
545-552.
[DOI no: ]
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PubMed id
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