2vij: Difference between revisions
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|PDB= 2vij |SIZE=350|CAPTION= <scene name='initialview01'>2vij</scene>, resolution 1.60Å | |PDB= 2vij |SIZE=350|CAPTION= <scene name='initialview01'>2vij</scene>, resolution 1.60Å | ||
|SITE= <scene name='pdbsite=AC1:C44+Binding+Site+For+Chain+A'>AC1</scene> and <scene name='pdbsite=AC2:C44+Binding+Site+For+Chain+A'>AC2</scene> | |SITE= <scene name='pdbsite=AC1:C44+Binding+Site+For+Chain+A'>AC1</scene> and <scene name='pdbsite=AC2:C44+Binding+Site+For+Chain+A'>AC2</scene> | ||
|LIGAND= <scene name='pdbligand=C44:'>C44</scene> | |LIGAND= <scene name='pdbligand=C44:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(1S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO]PROPYL}-3-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)-5-(ETHYLAMINO)BENZAMIDE'>C44</scene> | ||
|ACTIVITY= [http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span> | ||
|GENE= | |GENE= | ||
|DOMAIN= | |||
|RELATEDENTRY=[[1m4h|1M4H]], [[1sgz|1SGZ]], [[1w50|1W50]], [[1w51|1W51]], [[1xs7|1XS7]], [[1ym4|1YM4]], [[1fkn|1FKN]], [[1py1|1PY1]], [[1tqf|1TQF]], [[1ujj|1UJJ]], [[1ujk|1UJK]], [[1xn2|1XN2]], [[1xn3|1XN3]], [[1ym2|1YM2]], [[2b8l|2B8L]], [[2b8v|2B8V]], [[2va5|2VA5]], [[2va6|2VA6]], [[2va7|2VA7]], [[2vie|2VIE]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2vij FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2vij OCA], [http://www.ebi.ac.uk/pdbsum/2vij PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2vij RCSB]</span> | |||
}} | }} | ||
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[[Category: Ward, J.]] | [[Category: Ward, J.]] | ||
[[Category: Wayne, G.]] | [[Category: Wayne, G.]] | ||
[[Category: alternative splicing]] | [[Category: alternative splicing]] | ||
[[Category: asp-2]] | [[Category: asp-2]] | ||
| Line 71: | Line 73: | ||
[[Category: zymogen]] | [[Category: zymogen]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:12:42 2008'' | ||
Revision as of 02:12, 31 March 2008
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| 2vij, resolution 1.60Å | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sites: | AC1 and AC2 | ||||||||||||
| Ligands: | C44 | ||||||||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||||||||
| Related: | 1M4H, 1SGZ, 1W50, 1W51, 1XS7, 1YM4, 1FKN, 1PY1, 1TQF, 1UJJ, 1UJK, 1XN2, 1XN3, 1YM2, 2B8L, 2B8V, 2VA5, 2VA6, 2VA7, 2VIE
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1, 2-THIAZIN-2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4-TETRAHYDRO-1-NAPHTHALENYLAMINO) PROPYL)BENZAMIDE
Overview
This article is focusing on further optimization of previously described hydroxy ethylamine (HEA) BACE-1 inhibitors obtained from a focused library with the support of X-ray crystallography. Optimization of the non-prime side of our inhibitors and introduction of a 6-membered sultam substituent binding to Asn-294 as well as a fluorine in the C-2 position led to derivatives with nanomolar potency in cell-based assays.
About this Structure
2VIJ is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells., Beswick P, Charrier N, Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Gleave R, Hawkins J, Hussain I, Johnson CN, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Skidmore J, Soleil V, Smith KJ, Stanway S, Stemp G, Stuart A, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G, Bioorg Med Chem Lett. 2008 Feb 1;18(3):1022-6. Epub 2007 Dec 15. PMID:18171615
Page seeded by OCA on Mon Mar 31 05:12:42 2008
Proteopedia Page Contributors and Editors (what is this?)
- Pages with broken file links
- Homo sapiens
- Memapsin 2
- Single protein
- Beswick, P.
- Brien, A O.
- Charrier, N.
- Clarke, B.
- Demont, E.
- Dingwall, C.
- Dunsdon, R.
- Faller, A.
- Gleave, R.
- Hawkins, J.
- Hussain, I.
- Johnson, C.
- Macpherson, D.
- Maile, G.
- Matico, R.
- Milner, P.
- Mosley, J.
- Naylor, A.
- Redshaw, S.
- Riddell, D.
- Rowland, P.
- Skidmore, J.
- Smith, K.
- Soleil, V.
- Stanway, S.
- Stemp, G.
- Stuart, A.
- Sweitzer, S.
- Theobald, P.
- Vesey, D.
- Walter, D S.
- Ward, J.
- Wayne, G.
- Alternative splicing
- Asp-2
- Aspartyl protease
- Bace-1
- Beta-secretase
- Beta-site app cleaving enzyme
- Glycoprotein
- Hydrolase
- Memapsin-2
- Membrane
- Protease
- Transmembrane
- Zymogen
