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1fjs

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[[Image:1fjs.jpg|left|200px]]
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{{STRUCTURE_1fjs| PDB=1fjs | SCENE= }}
{{STRUCTURE_1fjs| PDB=1fjs | SCENE= }}
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'''CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA'''
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===CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA===
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==Overview==
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Factor Xa plays a critical role in the formation of blood clots. This serine protease catalyzes the conversion of prothrombin to thrombin, the first joint step that links the intrinsic and extrinsic coagulation pathways. There is considerable interest in the development of factor Xa inhibitors for the intervention in thrombic diseases. This paper presents the structure of the inhibitor ZK-807834, also known as CI-1031, bound to factor Xa and provides the details of the protein purification and crystallization. Results from mass spectrometry indicate that the factor Xa underwent autolysis during crystallization and the first EGF-like domain was cleaved from the protein. The crystal structure of the complex shows that the amidine of ZK-807834 forms a salt bridge with Asp189 in the S1 pocket and the basic imidazoline fits snugly into the S4 site. The central pyridine ring provides a fairly rigid linker between these groups. This rigidity helps minimize entropic losses during binding. In addition, the structure reveals new interactions that were not found in the previous factor Xa/inhibitor complexes. ZK-807834 forms a strong hydrogen bond between an ionized 2-hydroxy group and Ser195 of factor Xa. There is also an aromatic ring-stacking interaction between the inhibitor and Trp215 in the S4 pocket. These interactions contribute to both the potency of this compound (K(I) = 0.11 nM) and the &gt;2500-fold selectivity against homologous serine proteases such as trypsin.
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(as it appears on PubMed at http://www.pubmed.gov), where 11027132 is the PubMed ID number.
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{{ABSTRACT_PUBMED_11027132}}
==About this Structure==
==About this Structure==
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[[Category: Protease]]
[[Category: Protease]]
[[Category: Protein inhibitor complex]]
[[Category: Protein inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 16:24:37 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 03:22:34 2008''

Revision as of 00:22, 1 July 2008

Image:1fjs.png

Template:STRUCTURE 1fjs

CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA

Template:ABSTRACT PUBMED 11027132

About this Structure

1FJS is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa., Adler M, Davey DD, Phillips GB, Kim SH, Jancarik J, Rumennik G, Light DR, Whitlow M, Biochemistry. 2000 Oct 17;39(41):12534-42. PMID:11027132

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