2ntr
From Proteopedia
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|PDB= 2ntr |SIZE=350|CAPTION= <scene name='initialview01'>2ntr</scene>, resolution 1.80Å | |PDB= 2ntr |SIZE=350|CAPTION= <scene name='initialview01'>2ntr</scene>, resolution 1.80Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= <scene name='pdbligand=L00:(2R)-2-(5-{3- | + | |LIGAND= <scene name='pdbligand=L00:(2R)-2-(5-{3-CHLORO-6-((2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-2-[METHYL(METHYLSULFONYL)AMINO]PYRIDIN-4-YL}-1,3,4-OXADIAZOL-2-YL)-1-PHENYLPROPAN-2-AMINE'>L00</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= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[1tqf|1TQF]], [[2b8v|2B8V]], [[2irz|2IRZ]], [[2is0|2IS0]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ntr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ntr OCA], [http://www.ebi.ac.uk/pdbsum/2ntr PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2ntr RCSB]</span> | ||
}} | }} | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Munshi, S.]] | [[Category: Munshi, S.]] | ||
| - | [[Category: L00]] | ||
[[Category: aspartyl protease]] | [[Category: aspartyl protease]] | ||
[[Category: bace]] | [[Category: bace]] | ||
[[Category: hydrolase]] | [[Category: hydrolase]] | ||
| - | ''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 04:08:15 2008'' |
Revision as of 01:08, 31 March 2008
| |||||||
| , resolution 1.80Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | |||||||
| Gene: | BACE1, BACE (Homo sapiens) | ||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||
| Related: | 1TQF, 2B8V, 2IRZ, 2IS0
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal structure of Human Bace-1 bound to inhibitor
Overview
BACE-1 is a flexible enzyme with experimentally determined motion in the flap region, the catalytic aspartates, and the 10s loop. Four in-house crystallographically determined complexes of tertiary carbinamine inhibitors revealed 10s loop motion in the S(3) pocket. These X-ray structures were used to correlate K(i) values, which span over five orders of magnitude, with the calculated interaction energy, using the Merck Molecular Force Field for a series of 19 tertiary carbinamine inhibitors.
About this Structure
2NTR is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites., McGaughey GB, Colussi D, Graham SL, Lai MT, Munshi SK, Nantermet PG, Pietrak B, Rajapakse HA, Selnick HG, Stauffer SR, Holloway MK, Bioorg Med Chem Lett. 2007 Feb 15;17(4):1117-21. Epub 2006 Nov 6. PMID:17112725
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