Advances in Bioinformatics

Research Article

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Table 5

Ligand interaction with amino acid residues of HDAC class II Homo sapiens.


Ligand	Docking interactions
Ligand	HDAC4	HDAC5	HDAC6	HDAC7	HDAC9	HDAC10

Nova2 (9058064-6)	Zn²⁺, Arg37, Trp195, Asp220	Zn²⁺, His833, His872, Trp869, Leu892, Tyr937, Phe983	Zn²⁺, His7, Leu8, Ala10	Zn²⁺, Arg547, His843, Asp801, His709, Arg731, Trp706	Zn²⁺, Arg606, Asp820, Tyr887, Ala911, Gly912, Asp914	Zn²⁺, Arg30, Trp171, His174, Arg196, Phe254, Asp265

Nova2 (95752-88-8)	Zn²⁺, Arg37	Zn²⁺, His833, Asp870, His872, Tyr937, Trp869, Asp964	Zn²⁺, His7, Val9	Zn²⁺, Arg547, Tyr774, Gly799, Asp801, His843	Zn²⁺, Arg660, Phe833, Gly912, Asp914	Zn²⁺, Arg30, Trp171, Gly263, Phe282, Gly303, Gly304

Nova2 (88765-82-6)	Zn²⁺, Asp290, Glu329, Trp195, Phe289	Zn²⁺, His872, Arg710, Asp870, Asp964, Gly1005	Zn²⁺, Arg 47, Ala80	Zn²⁺, Arg547, Ala798, Phe800, Gly841, His843,	Zn²⁺, Asp820, Leu842, Glu853, Asp914	Zn²⁺, Asp172, Asp265

Nova2 (Unique10)	Zn²⁺, Arg37, trp195, Ser287, Gly288	Zn²⁺, His833, His872, Asp964, Leu973	Zn²⁺	Zn²⁺, Arg547, Asp707, Trp706, Asp801, Gly799, His843,	Zn²⁺, Arg660, Gly791, Asp914	Zn²⁺, Asp172, Tyr238, Asp265, Glu302

Nova2 (16876-27-0)	Zn²⁺, Gly288	Zn²⁺, Asp870, His872, Arg710	Zn²⁺	Zn²⁺, Arg547	Zn²⁺, Arg660, Asp914	Zn²⁺, Asp172, Asp265

Nova2 (513246-99-6)	Zn²⁺, Ser287, Gly288, Asp290, Leu304	Zn²⁺, His833, Asp870, His872, Gly962	Zn²⁺, Ser72, Trp74, Tyr77	Zn²⁺, His709, Gly799, Asp801, His843	Zn²⁺, Arg660, Arg778, His822, Asp914, His956	Zn²⁺, Trp171, Asp172, Tyr238, ASp265, Ser266

Nova2 (Unique80)	Zn²⁺, Gly288, Asp290	Zn²⁺, Arg710, Trp869, Ala961, Phe963	Zn²⁺, Leu64, Typ74	Zn²⁺, Val708, Gly812, His843	Zn²⁺, His822, Asp914, Gly 954	Zn²⁺, Trp171, Asp172, Trp228, Tyr238, Gly303

Nova2 (279262-23-6)	Zn²⁺, Ser287, Asp290, Phe209, Ala327	Zn²⁺, Arg710, Asp870, Gly962, Gly1005	Zn²⁺, Val9	Zn²⁺, Arg547, Trp706, Asp801, His843	Zn²⁺, Arg660, Asp820, Asp914	Zn²⁺, Asp172, Tyr238, Phe264, Asp265

SAHA	Zn²⁺, Asp196, His198, Asp290	Zn²⁺, Asp870, His872, Asp964, Gly1005	Zn²⁺, Cys5, His7, Cys75, Cys78	Zn²⁺, Asp707, His709, Asp801, Tyr813	Zn²⁺, Arg660, Gly954, Gly955	Zn²⁺, Trp171, Asp172, Val173, His174, Asp265, Phe282

TSA	Zn²⁺, Asp196, His198, Asp290, Ser287	Zn²⁺, Asp870, His872, Asp964, Arg710	Zn²⁺, Cys75, Cys78	Zn²⁺, Asp707, His709, Asp801	Zn²⁺, Asp820, His822, Asp914, Gly955	Zn²⁺, Asp172, Val173, His174, Asp265, Phe282