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| - | [[Image:1kye.gif|left|200px]]<br /> | + | #REDIRECT [[3liw]] This PDB entry is obsolete and replaced by 3liw |
| - | <applet load="1kye" size="450" color="white" frame="true" align="right" spinBox="true"
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| - | caption="1kye, resolution 2.22Å" />
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| - | '''Factor Xa in complex with (R)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide'''<br />
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| - | ==Overview==
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| - | A putative non-substrate like binding mode of (R)-3-amidinophenylalanine, derivatives to factor Xa, as derived from modeling experiments based on, X-ray analysis of their complexes with trypsin, was used to design a new, generation of inhibitors. However, the resulting inhibitory potencies were, not at all consistent with the working assumption, although with an, adamantyl-ureido derivative of (R)-3-amidinophenylalanine phenetyl amide a, highly selective nanomolar inhibition of factor Xa was achieved. The X-ray, analysis of the complex of this ligand with factor Xa revealed an, unexpected new binding mode, of which the most important feature is the, interaction of the C-terminal aryl moiety with a hydrophobic subregion of, the S1 subsite, while the adamantyl group occupies the hydrophobic S3/S4, subsites of the enzyme.
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| - | ==Disease==
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| - | Known disease associated with this structure: Factor X deficiency OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=227600 227600]]
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| - | ==About this Structure==
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| - | 1KYE is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with CA and RUP as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1KYE OCA].
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| - | ==Reference==
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| - | (R)-3-Amidinophenylalanine-derived inhibitors of factor Xa with a novel active-site binding mode., Mueller MM, Sperl S, Sturzebecher J, Bode W, Moroder L, Biol Chem. 2002 Jul-Aug;383(7-8):1185-91. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12437104 12437104]
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| - | [[Category: Coagulation factor Xa]]
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| - | [[Category: Homo sapiens]]
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| - | [[Category: Protein complex]]
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| - | [[Category: Bode, W.]]
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| - | [[Category: Moroder, L.]]
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| - | [[Category: Mueller, M.M.]]
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| - | [[Category: Sperl, S.]]
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| - | [[Category: Sturzebecher, J.]]
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| - | [[Category: CA]]
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| - | [[Category: RUP]]
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| - | [[Category: coagulation factor inhibitor]]
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| - | [[Category: factor xa]]
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| - | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Mon Nov 12 17:55:56 2007''
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