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"ՀՀ ԳԱԱ Զեկույցներ" հանդեսը հիմնադրվել է 1944թ.: Լույս է տեսնում տարին 4 անգամ, 2026-ից՝ 2 անգամ։
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ՀՀ ԳԱԱ Զեկույցներ = Доклады НАН РА = Reports NAS RA
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Պատ․ խմբ.՝ Վ. Հ․ Համբարձումյան (1944-1959) ; Մ․ Մ․ Ջրբաշյան (1960-1965) ; Ա․ Գ․ Նազարով (1966-1983) ; Պատ․ խմբ․ տեղակալ՝ Վ․ Հ․ Ղազարյան (1983-1986) ; Պատ․ խմբ․՝ Դ․ Մ․ Սեդրակյան (1987-1999) ; Գլխավոր խմբ․՝ Ս․ Ա․ Համբարձումյան (2000-2004) ; Վ․ Ս․ Զաքարյան (2005-2018) ; Ռ․ Մ․ Մարտիրոսյան (2018-2025) ; Ա․ Ս․ Սաղյան (2026-)
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HIV-1 protease ; conformational space ; binding-site analysis ; virtual screening ; ensemble docking
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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.
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Երևան
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ՀՀ ԳԱԱ Հիմնարար գիտական գրադարան