BINDING SITE OF TECOVIRIMAT, INHIBITOR OF THE p37 MEMBRANE PROTEIN OF ORTHOPOX VIRUSES

被引：1

作者：

Borisevich, S. S. ^{[1
,2
]}

Gorokhov, Y. V. ^{[4
]}

Arkhipov, S. G. ^{[2
,3
]}

机构：

[1] Russian Acad Sci, Inst Chem, Ufa Fed Res Ctr, Ufa, Russia

[2] Synchrotron Radiat Facil SKIF, Koltsov, Russia

[3] Novosibirsk State Univ, Novosibirsk, Russia

[4] Kazan Fed Univ, Kazan, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2024年 / 65卷 / 04期

关键词：

orthopoxvirus; p37 membrane viral protein; molecular dynamics simulations; tecovirimat; NIOH-14; PHOSPHOLIPASE-D; IDENTIFICATION; SEQUENCE; ST-246;

D O I：

10.1134/S0022476624040139

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The binding site of tecovirimat (inhibitor of the p37 orthopox membrane protein) is determined by molecular modeling methods (docking and dynamics). It is shown that tecovirimat (or ST-246) is bonded in the region of the H(N)KD phospholipase domain, thus forming a series of intermolecular contacts with N312 and K314 key amino acid residues. This binding site can be considered as a possible location for other small molecules with a pharmacophore profile similar to tecovirimat.

引用

页码：776 / 785

页数：10

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