View source for 1doj

[[Image:1doj.gif|left|200px]]

 {{Structure
|PDB= 1doj |SIZE=350|CAPTION= <scene name='initialview01'>1doj</scene>, resolution 1.70&Aring;
|SITE= 
|LIGAND= <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene> and <scene name='pdbligand=NA:SODIUM ION'>NA</scene>
|ACTIVITY= [http://en.wikipedia.org/wiki/Thrombin Thrombin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.5 3.4.21.5] 
|GENE= 
}}

'''CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN*RWJ-51438 COMPLEX AT 1.7 A'''


==Overview==
The three-dimensional structure of the ternary complex consisting of human alpha-thrombin, hirugen and the active-site inhibitor RWJ-51438 has been determined at 1.7 A resolution. The crystals of the complex belong to the orthorhombic space group P2(1)2(1)2, with unit-cell parameters a = 62.98, b = 117.52, c = 47.99 A. The refined R and R(free) values are 0.196 and 0.232, respectively. The ketone carbonyl group of the inhibitor is covalently linked to the hydroxyl O atom of Ser195, forming a tetrahedral intermediate hemiketal structure; the benzothiazole ring N atom of RWJ-51438 forms a hydrogen bond with His57. Surprisingly, the carboxylate substituent on the benzothiazole group forms salt bridges with Lys60F NZ and the NZ of the symmetry-related residues Lys236 and Lys240, which introduces steric effects that perturb the 60A-60I insertion loop, especially at residues Trp60D and Phe60H.

==Disease==
Known diseases associated with this structure: Dysprothrombinemia OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=176930 176930]], Hyperprothrombinemia OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=176930 176930]], Hypoprothrombinemia OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=176930 176930]]

==About this Structure==
1DOJ is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1DOJ OCA]. 

==Reference==
Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop., Recacha R, Costanzo MJ, Maryanoff BE, Carson M, DeLucas L, Chattopadhyay D, Acta Crystallogr D Biol Crystallogr. 2000 Nov;56(Pt 11):1395-400. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11053836 11053836]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Thrombin]]
[[Category: Carson, M.]]
[[Category: Chattopadhyay, D.]]
[[Category: Costanzo, M J.]]
[[Category: DeLucas, L.]]
[[Category: Maryanoff, B E.]]
[[Category: Recacha, R.]]
[[Category: NA]]
[[Category: NAG]]
[[Category: enzyme inhibition]]
[[Category: serine protease]]
[[Category: thrombin]]

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 10:41:48 2008''