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Structure paper

TitleApplication of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 1124-1132, Year 2007
Publish dateJan 10, 2007 (structure data deposition date)
AuthorsCongreve, M. / Aharony, D. / Albert, J. / Callaghan, O. / Campbell, J. / Carr, R.A. / Chessari, G. / Cowan, S. / Edwards, P.D. / Frederickson, M. ...Congreve, M. / Aharony, D. / Albert, J. / Callaghan, O. / Campbell, J. / Carr, R.A. / Chessari, G. / Cowan, S. / Edwards, P.D. / Frederickson, M. / McMenamin, R. / Murray, C.W. / Patel, S. / Wallis, N.
External linksJ. Med. Chem. / PubMed:17315857
MethodsX-ray diffraction
Resolution2.1 - 2.45 Å
Structure data

PDB-2ohp:
X-ray crystal structure of beta secretase complexed with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-2ohq:
X-ray crystal structure of beta secretase complexed with compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-2ohr:
X-ray crystal structure of beta secretase complexed with compound 6a
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-2ohs:
X-ray crystal structure of beta secretase complexed with compound 6b
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-2oht:
X-ray crystal structure of beta secretase complexed with compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-2ohu:
X-ray crystal structure of beta secretase complexed with compound 8b
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-6IP:
6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE

ChemComp-HOH:
WATER

ChemComp-7IP:
6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE

ChemComp-GOL:
GLYCEROL

ChemComp-8IP:
N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

ChemComp-9IP:
N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

ChemComp-IP6:
N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

ChemComp-IP7:
N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ALTERNATIVE SPLICING / ALZHEIMER'S DISEASE / ASPARTIC PROTEASE / ASPARTYL PROTEASE / BASE / BETA-SECRETASE / GLYCOPROTEIN / MEMAPSIN 2 / TRANSMEMBRANE / ZYMOGEN

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