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2cen

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|PDB= 2cen |SIZE=350|CAPTION= <scene name='initialview01'>2cen</scene>, resolution 1.7&Aring;
|PDB= 2cen |SIZE=350|CAPTION= <scene name='initialview01'>2cen</scene>, resolution 1.7&Aring;
|SITE= <scene name='pdbsite=AC1:4ah+Binding+Site+For+Chain+B'>AC1</scene>
|SITE= <scene name='pdbsite=AC1:4ah+Binding+Site+For+Chain+B'>AC1</scene>
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|LIGAND= <scene name='pdbligand=4AH:{(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER'>4AH</scene>
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|LIGAND= <scene name='pdbligand=4AH:{(1S)-1-[N&#39;-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N&#39;-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER'>4AH</scene>
|ACTIVITY= [http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16]
|ACTIVITY= [http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16]
|GENE=
|GENE=
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[[Category: protease]]
[[Category: protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:14:23 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 23 14:51:48 2008''

Revision as of 12:51, 23 March 2008

Image:2cen.gif


PDB ID 2cen

Drag the structure with the mouse to rotate
, resolution 1.7Å
Sites:
Ligands:
Activity: HIV-1 retropepsin, with EC number 3.4.23.16
Coordinates: save as pdb, mmCIF, xml



P1' EXTENDED HIV-1 PROTEASE INHIBITORS ENCOMPASSING A TERTIARY ALCOHOL IN THE TRANSITION-STATE MIMICKING SCAFFOLD


Overview

Two series of P1'-extended HIV-1 protease inhibitors comprising a tertiary alcohol in the transition-state mimic exhibiting Ki values ranging from 2.1 to 93 nM have been synthesized. Microwave-accelerated palladium-catalyzed cross-couplings were utilized to rapidly optimize the P1' side chain. High cellular antiviral potencies were encountered when the P1' benzyl group was elongated with a 3- or 4-pyridyl substituent (EC50 = 0.18-0.22 microM). X-ray crystallographic data were obtained for three inhibitors cocrystallized with the enzyme.

About this Structure

2CEN is a Single protein structure of sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA.

Reference

Microwave-accelerated synthesis of P1'-extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold., Ekegren JK, Ginman N, Johansson A, Wallberg H, Larhed M, Samuelsson B, Unge T, Hallberg A, J Med Chem. 2006 Mar 9;49(5):1828-32. PMID:16509598

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