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<dc:title xml:lang="hye"><![CDATA[Systematic Analysis of the HIV-1 Protease Active-Site Conformational Space Across 690 Crystal Structures]]></dc:title>
<dc:creator xml:lang="hye"><![CDATA[Khachatryan, Hamlet]]></dc:creator>
<dc:subject xml:lang="hye"><![CDATA[Biology]]></dc:subject>
<dc:description xml:lang="hye"><![CDATA[Human Immunodeficiency Virus-1 protease (HIV-1 PR) is among the most extensively studied drug targets in the Protein Data Bank (PDB), with more than 600 structural models predominantly derived by X-ray crystallography. This study presents a comprehensive analysis of the binding-site conformational space across the available structural record: 690 crystal structures deposited in the PDB with ≥90% sequence identity and resolution better than or equal to 2.50 Å, of which 684 were successfully featurized by pipeline. The structural dataset covers wild-type enzyme, crystallographic stabilization mutants, drug-resistant variants, and 452 distinct inhibitor binders. Each binding site was featurized as a volume-filling point cloud with six descriptors (electrostatic potential, lipophilicity, and pharmacophoric features) and represented as a geodesic distance matrix with further embedding in spectral distance space. Affinity propagation clustered all pockets into 16 discrete conformational states, with four dominant states accounting for 85% of all structures.]]></dc:description>
<dc:description xml:lang="hye"><![CDATA[Երևան]]></dc:description>
<dc:publisher xml:lang="hye"><![CDATA[ՀՀ ԳԱԱ հրատ.]]></dc:publisher>
<dc:contributor xml:lang="hye"><![CDATA[Պատ․ խմբ.՝ Վ. Հ․ Համբարձումյան (1944-1959)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Մ․ Մ․ Ջրբաշյան (1960-1965)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Ա․ Գ․ Նազարով (1966-1983)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Պատ․ խմբ․ տեղակալ՝ Վ․ Հ․ Ղազարյան (1983-1986)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Պատ․ խմբ․՝ Դ․ Մ․ Սեդրակյան (1987-1999)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Գլխավոր խմբ․՝ Ս․ Ա․ Համբարձումյան (2000-2004)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Վ․ Ս․ Զաքարյան (2005-2018)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Ռ․ Մ․ Մարտիրոսյան (2018-2025)]]></dc:contributor>
<dc:contributor xml:lang="hye"><![CDATA[Ա․ Ս․ Սաղյան (2026-)]]></dc:contributor>
<dc:type xml:lang="hye"><![CDATA[Հանդես]]></dc:type>
<dc:format xml:lang="hye"><![CDATA[pdf]]></dc:format>
<dc:identifier><![CDATA[https://arar.sci.am/dlibra/docmetadata?showContent=true&id=434941]]></dc:identifier>
<dc:identifier><![CDATA[oai:arar.sci.am:434941]]></dc:identifier>
<dc:identifier><![CDATA[http://arar.sci.am/Content/434941/Khachatryan_2_2.pdf]]></dc:identifier>
<dc:identifier xml:lang="hye"><![CDATA[АЖ 144]]></dc:identifier>
<dc:identifier xml:lang="hye"><![CDATA[https://doi.org/10.54503/0321-1339-2026.126.2-2]]></dc:identifier>
<dc:relation><![CDATA[oai:arar.sci.am:publication:469076]]></dc:relation>
<dc:coverage xml:lang="hye"><![CDATA[1-11]]></dc:coverage>
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