1qy2

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|PDB= 1qy2 |SIZE=350|CAPTION= <scene name='initialview01'>1qy2</scene>, resolution 1.75&Aring;
|PDB= 1qy2 |SIZE=350|CAPTION= <scene name='initialview01'>1qy2</scene>, resolution 1.75&Aring;
|SITE=
|SITE=
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|LIGAND= <scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene> and <scene name='pdbligand=IPZ:2-ISOPROPYL-3-METHOXYPYRAZINE'>IPZ</scene>
+
|LIGAND= <scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=IPZ:2-ISOPROPYL-3-METHOXYPYRAZINE'>IPZ</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>
|ACTIVITY=
|ACTIVITY=
|GENE= MUP1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 Mus musculus])
|GENE= MUP1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 Mus musculus])
 +
|DOMAIN=
 +
|RELATEDENTRY=[[1qy0|1QY0]], [[1qy1|1QY1]]
 +
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1qy2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1qy2 OCA], [http://www.ebi.ac.uk/pdbsum/1qy2 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1qy2 RCSB]</span>
}}
}}
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[[Category: Trinh, C H.]]
[[Category: Trinh, C H.]]
[[Category: Turnbull, W B.]]
[[Category: Turnbull, W B.]]
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[[Category: CD]]
 
-
[[Category: IPZ]]
 
-
[[Category: NA]]
 
[[Category: 2-methoxy-3-isopropylpyrazine]]
[[Category: 2-methoxy-3-isopropylpyrazine]]
[[Category: beta-barrel]]
[[Category: beta-barrel]]
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[[Category: mup1]]
[[Category: mup1]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 13:44:19 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:20:39 2008''

Revision as of 20:20, 30 March 2008

Image:1qy2.gif


PDB ID 1qy2

Drag the structure with the mouse to rotate
, resolution 1.75Å
Ligands: , ,
Gene: MUP1 (Mus musculus)
Related: 1QY0, 1QY1


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Thermodynamics of Binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the Major Urinary Protein


Overview

In the present study we examine the thermodynamics of binding of two related pyrazine-derived ligands to the major urinary protein, MUP-I, using a combination of isothermal titration calorimetry (ITC), X-ray crystallography, and NMR backbone (15)N and methyl side-chain (2)H relaxation measurements. Global thermodynamics data derived from ITC indicate that binding is driven by favorable enthalpic contributions, rather than the classical entropy-driven hydrophobic effect. Unfavorable entropic contributions from the protein backbone and side-chain residues in the vicinity of the binding pocket are partially offset by favorable entropic contributions at adjacent positions, suggesting a "conformational relay" mechanism whereby increased rigidity of residues on ligand binding are accompanied by increased conformational freedom of side chains in adjacent positions. The principal driving force governing ligand affinity and specificity can be attributed to solvent-driven enthalpic effects from desolvation of the protein binding pocket.

About this Structure

1QY2 is a Single protein structure of sequence from Mus musculus. Full crystallographic information is available from OCA.

Reference

Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein., Bingham RJ, Findlay JB, Hsieh SY, Kalverda AP, Kjellberg A, Perazzolo C, Phillips SE, Seshadri K, Trinh CH, Turnbull WB, Bodenhausen G, Homans SW, J Am Chem Soc. 2004 Feb 18;126(6):1675-81. PMID:14871097

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