1j4h

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[[Image:1j4h.jpg|left|200px]]<br /><applet load="1j4h" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1j4h.jpg|left|200px]]
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caption="1j4h, resolution 1.8&Aring;" />
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'''crystal structure analysis of the FKBP12 complexed with 000107 small molecule'''<br />
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{{Structure
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|PDB= 1j4h |SIZE=350|CAPTION= <scene name='initialview01'>1j4h</scene>, resolution 1.8&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=SUB:3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER'>SUB</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Peptidylprolyl_isomerase Peptidylprolyl isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.2.1.8 5.2.1.8]
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|GENE=
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}}
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'''crystal structure analysis of the FKBP12 complexed with 000107 small molecule'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1J4H is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=SUB:'>SUB</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Peptidylprolyl_isomerase Peptidylprolyl isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.2.1.8 5.2.1.8] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1J4H OCA].
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1J4H is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1J4H OCA].
==Reference==
==Reference==
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Design and structure-based study of new potential FKBP12 inhibitors., Sun F, Li P, Ding Y, Wang L, Bartlam M, Shu C, Shen B, Jiang H, Li S, Rao Z, Biophys J. 2003 Nov;85(5):3194-201. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=14581219 14581219]
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Design and structure-based study of new potential FKBP12 inhibitors., Sun F, Li P, Ding Y, Wang L, Bartlam M, Shu C, Shen B, Jiang H, Li S, Rao Z, Biophys J. 2003 Nov;85(5):3194-201. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/14581219 14581219]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Peptidylprolyl isomerase]]
[[Category: Peptidylprolyl isomerase]]
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[[Category: rotamase]]
[[Category: rotamase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:18:49 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 11:58:43 2008''

Revision as of 09:58, 20 March 2008

Image:1j4h.jpg


PDB ID 1j4h

Drag the structure with the mouse to rotate
, resolution 1.8Å
Ligands:
Activity: Peptidylprolyl isomerase, with EC number 5.2.1.8
Coordinates: save as pdb, mmCIF, xml



crystal structure analysis of the FKBP12 complexed with 000107 small molecule


Overview

Based on the structure of FKBP12 complexed with FK506 or rapamycin, with computer-aided design, two neurotrophic ligands, (3R)-4-(p-Toluenesulfonyl)-1,4-thiazane-3-carboxylic acid-L-Leucine ethyl ester and (3R)-4-(p-Toluenesulfonyl)-1,4-thiazane-3-carboxylic acid-L-phenylalanine benzyl ester, were designed and synthesized. Fluorescence experiments were used to detect the binding affinity between FKBP12 and these two ligands. Complex structures of FKBP12 with these two ligands were obtained by x-ray crystallography. In comparing FKBP12-rapamycin complex and FKBP12-FK506 complex as well as FKBP12-GPI-1046 solution structure with these new complexes, significant volume and surface area effects and obvious contact changes were detected which are expected to cause their different binding energies-showing these two novel ligands will become more effective neuron regeneration drugs than GPI-1046, which is currently undergoing phase II clinical trail as a neurotrophic drug. Analysis of volume and surface area effects also gives a new clue for structure-based drug design.

About this Structure

1J4H is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design and structure-based study of new potential FKBP12 inhibitors., Sun F, Li P, Ding Y, Wang L, Bartlam M, Shu C, Shen B, Jiang H, Li S, Rao Z, Biophys J. 2003 Nov;85(5):3194-201. PMID:14581219

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