| US 7,499,847 B2 | ||
| Crystalline VAP-1 and uses thereof | ||
| Tiina Salminen, Koski TI. (Finland); Tomi Airenne, Turku (Finland); Mark Johnson, Turku (Finland); Heidi Kidron, Turku (Finland); Yvonne Nymalm-Rejström, Turku (Finland); Annu Söderholm, Espoo (Finland); David Smith, Naantali (Finland); Marjo Pihlavisto, Kaarina (Finland); Lenita Viitanen, Turku (Finland); Olli Pentikäinen, Lieto (Finland); and Tommi Nyrönen, Helsinki (Finland) | ||
| Assigned to Biotie Therapies Corporation, Turku (Finland) | ||
| Appl. No. 10/557,188 PCT Filed May 25, 2004, PCT No. PCT/FI2004/000318 § 371(c)(1), (2), (4) Date Nov. 17, 2005, PCT Pub. No. WO2004/104191, PCT Pub. Date Dec. 02, 2004. |
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| Claims priority of application No. 20030786 (FI), filed on May 26, 2003; and application No. 20040271 (FI), filed on Feb. 20, 2004. | ||
| Prior Publication US 2007/0093646 A1, Apr. 26, 2007 | ||
| Int. Cl. G06G 7/58 (2006.01); G06F 19/00 (2006.01); G01N 31/00 (2006.01); C07K 14/00 (2006.01) | ||
| U.S. Cl. 703—11 [702/19; 436/4; 530/395] | 6 Claims |
| 1. A method for identifying a compound that interacts with human vascular adhesion protein 1 (VAP-1), comprising the steps
of:
a) providing a crystalline human vascular adhesion protein 1 (VAP-1), wherein VAP-1 comprises SEQ ID NO:2 and said crystal
is defined as a crystal of space group P6522 with two molecules in the asymmetric unit and with unit dimensions of a=b=225.9 Å, c=218.7 Å, α=β=90°, γ=120°,
b) determining the atomic coordinates for said human VAP-1 protein crystal of part a),
c) providing the atomic co-ordinates from part b) on to a computer readable medium comprising a data storage material encoded
with said atomic coordinates, wherein said data defines the active site cavity of dimeric human VAP-1 protein and said active
site cavity is ˜20 Åט10 Å wide at the surface and ˜15 Å deep and further comprises amino acid Leu469 at the top of a narrow
˜4.5ט4.5 cavity at the bottom of the site,
d) using said computer and said atomic coordinates from c) to apply molecular modeling techniques to said coordinates,
e) further providing atomic coordinates and the structure of a candidate compound, and
f) identifying whether said compound interacts with human VAP-1 protein.
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