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Journal:FLS:1
From Proteopedia
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=== Crystal structure of porcine pancreatic phospholipase A<sub>2</sub> in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione === | === Crystal structure of porcine pancreatic phospholipase A<sub>2</sub> in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione === | ||
<big>K. V. Dileep, I. Tintu, P. K. Mandal, P. Karthe, M. Haridas and C. Sadasivan</big><ref >DOI 10.1080/21553769.2012.689262</ref> | <big>K. V. Dileep, I. Tintu, P. K. Mandal, P. Karthe, M. Haridas and C. Sadasivan</big><ref >DOI 10.1080/21553769.2012.689262</ref> | ||
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<b>Molecular Tour</b><br> | <b>Molecular Tour</b><br> | ||
<scene name='Journal:FLS:1/Cv/4'>Curcumin</scene> possesses anti-inflammatory activity. The binding of curcumin with PLA<sub>2</sub> was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, <scene name='Journal:FLS:1/Cv/5'>2-methoxycyclohexa-2-5-diene-1,4-dione (MCW)</scene> (the photo-degraded product of curcumin) <scene name='Journal:FLS:1/Cv/6'>was fitted</scene> in the unexplained electron density. To understand the <scene name='Journal:FLS:1/Cv/9'>binding mode of actual curcumin</scene>, molecular docking studies was carried out. <scene name='Journal:FLS:1/Cv/10'>Both crystallographic and docked structures were superimposed</scene> with respect to the ligand position and identified that <scene name='Journal:FLS:1/Cv/13'>curcumin is binding in the hydrophobic cavity</scene> of PLA<sub>2</sub> with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA<sub>2</sub>. The atomic coordinates have been deposited with Protein Data Bank (PDB ID: [[3hsw]]). | <scene name='Journal:FLS:1/Cv/4'>Curcumin</scene> possesses anti-inflammatory activity. The binding of curcumin with PLA<sub>2</sub> was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, <scene name='Journal:FLS:1/Cv/5'>2-methoxycyclohexa-2-5-diene-1,4-dione (MCW)</scene> (the photo-degraded product of curcumin) <scene name='Journal:FLS:1/Cv/6'>was fitted</scene> in the unexplained electron density. To understand the <scene name='Journal:FLS:1/Cv/9'>binding mode of actual curcumin</scene>, molecular docking studies was carried out. <scene name='Journal:FLS:1/Cv/10'>Both crystallographic and docked structures were superimposed</scene> with respect to the ligand position and identified that <scene name='Journal:FLS:1/Cv/13'>curcumin is binding in the hydrophobic cavity</scene> of PLA<sub>2</sub> with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA<sub>2</sub>. The atomic coordinates have been deposited with Protein Data Bank (PDB ID: [[3hsw]]). | ||
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