2xcf: Difference between revisions

Latest revision as of 10:24, 9 May 2024

Crystal structure of HCV NS3 protease with a boronate inhibitor

Structural highlights

2xcf is a 4 chain structure with sequence from Hepacivirus C. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 2.48Å
Ligands:	BBQ, MG, ZN
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

C1KHN2_9HEPC

Publication Abstract from PubMed

We have designed and synthesized a novel series of alpha-amino cyclic boronates and incorporated them successfully in several acyclic templates at the P1 position. These compounds are inhibitors of the HCV NS3 serine protease, and structural studies show that they inhibit the NS3 protease by trapping the Ser-139 hydroxyl group in the active site. Synthetic methodologies and SARs of this series of compounds are described.

Synthesis and evaluation of novel alpha-amino cyclic boronates as inhibitors of HCV NS3 protease.,Li X, Zhang YK, Liu Y, Ding CZ, Li Q, Zhou Y, Plattner JJ, Baker SJ, Qian X, Fan D, Liao L, Ni ZJ, White GV, Mordaunt JE, Lazarides LX, Slater MJ, Jarvest RL, Thommes P, Ellis M, Edge CM, Hubbard JA, Somers D, Rowland P, Nassau P, McDowell B, Skarzynski TJ, Kazmierski WM, Grimes RM, Wright LL, Smith GK, Zou W, Wright J, Pennicott LE Bioorg Med Chem Lett. 2010 Jun 15;20(12):3550-6. Epub 2010 May 20. PMID:20493689^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Li X, Zhang YK, Liu Y, Ding CZ, Li Q, Zhou Y, Plattner JJ, Baker SJ, Qian X, Fan D, Liao L, Ni ZJ, White GV, Mordaunt JE, Lazarides LX, Slater MJ, Jarvest RL, Thommes P, Ellis M, Edge CM, Hubbard JA, Somers D, Rowland P, Nassau P, McDowell B, Skarzynski TJ, Kazmierski WM, Grimes RM, Wright LL, Smith GK, Zou W, Wright J, Pennicott LE. Synthesis and evaluation of novel alpha-amino cyclic boronates as inhibitors of HCV NS3 protease. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3550-6. Epub 2010 May 20. PMID:20493689 doi:10.1016/j.bmcl.2010.04.129

Proteopedia Page Contributors and Editors (what is this?)

OCA

[1] Li X, Zhang YK, Liu Y, Ding CZ, Li Q, Zhou Y, Plattner JJ, Baker SJ, Qian X, Fan D, Liao L, Ni ZJ, White GV, Mordaunt JE, Lazarides LX, Slater MJ, Jarvest RL, Thommes P, Ellis M, Edge CM, Hubbard JA, Somers D, Rowland P, Nassau P, McDowell B, Skarzynski TJ, Kazmierski WM, Grimes RM, Wright LL, Smith GK, Zou W, Wright J, Pennicott LE. Synthesis and evaluation of novel alpha-amino cyclic boronates as inhibitors of HCV NS3 protease. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3550-6. Epub 2010 May 20. PMID:20493689 doi:10.1016/j.bmcl.2010.04.129

[1]

@@ Line 3: / Line 3: @@
 <StructureSection load='2xcf' size='340' side='right'caption='[[2xcf]], [[Resolution|resolution]] 2.48&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[2xcf]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/9hepc 9hepc]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XCF FirstGlance]. <br>
+<table><tr><td colspan='2'>[[2xcf]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepacivirus_C Hepacivirus C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XCF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XCF FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BBQ:CYCLOPENTYL+N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE'>BBQ</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.48&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BBQ:CYCLOPENTYL+N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE'>BBQ</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
 <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2xcf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xcf OCA], [https://pdbe.org/2xcf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xcf RCSB], [https://www.ebi.ac.uk/pdbsum/2xcf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xcf ProSAT]</span></td></tr>
 </table>
+== Function ==
+[https://www.uniprot.org/uniprot/C1KHN2_9HEPC C1KHN2_9HEPC]
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 23: / Line 26: @@
 __TOC__
 </StructureSection>
+[[Category: Hepacivirus C]]
 [[Category: Large Structures]]
-[[Category: Baker, S J]]
+[[Category: Baker SJ]]
-[[Category: Ding, C Z]]
+[[Category: Ding CZ]]
-[[Category: Edge, C M]]
+[[Category: Edge CM]]
-[[Category: Ellis, M]]
+[[Category: Ellis M]]
-[[Category: Fan, D]]
+[[Category: Fan D]]
-[[Category: Grimes, R M]]
+[[Category: Grimes RM]]
-[[Category: Hubbard, J A]]
+[[Category: Hubbard JA]]
-[[Category: Jarvest, R L]]
+[[Category: Jarvest RL]]
-[[Category: Kazmierski, W M]]
+[[Category: Kazmierski WM]]
-[[Category: Lazarides, L X]]
+[[Category: Lazarides LX]]
-[[Category: Li, Q]]
+[[Category: Li Q]]
-[[Category: Li, X]]
+[[Category: Li X]]
-[[Category: Liao, L]]
+[[Category: Liao L]]
-[[Category: Liu, Y]]
+[[Category: Liu Y]]
-[[Category: McDowell, B]]
+[[Category: McDowell B]]
-[[Category: Mordaunt, J E]]
+[[Category: Mordaunt JE]]
-[[Category: Nassau, P]]
+[[Category: Nassau P]]
-[[Category: Ni, Z J]]
+[[Category: Ni Z-J]]
-[[Category: Pennicott, L E]]
+[[Category: Pennicott LE]]
-[[Category: Plattner, J J]]
+[[Category: Plattner JJ]]
-[[Category: Qian, X]]
+[[Category: Qian X]]
-[[Category: Rowland, P]]
+[[Category: Rowland P]]
-[[Category: Skarzynski, T J]]
+[[Category: Skarzynski TJ]]
-[[Category: Slater, M J]]
+[[Category: Slater MJ]]
-[[Category: Smith, G K]]
+[[Category: Smith GK]]
-[[Category: Somers, D O]]
+[[Category: Somers DO]]
-[[Category: Thommes, P]]
+[[Category: Thommes P]]
-[[Category: White, G V]]
+[[Category: White GV]]
-[[Category: Wright, J]]
+[[Category: Wright J]]
-[[Category: Wright, L L]]
+[[Category: Wright LL]]
-[[Category: Zhang, Y K]]
+[[Category: Zhang Y-K]]
-[[Category: Zhou, Y]]
+[[Category: Zhou Y]]
-[[Category: Zou, W]]
+[[Category: Zou W]]
-[[Category: Boronate inhibitor]]
-[[Category: Hydrolase]]
-[[Category: Protease]]
-[[Category: Viral reproduction]]

2xcf: Difference between revisions

Latest revision as of 10:24, 9 May 2024

Crystal structure of HCV NS3 protease with a boronate inhibitor

Structural highlights

Function

Publication Abstract from PubMed

See Also

References

Contents

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