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Table 4 Interaction of SAHA standard ligand and second modified ligand with class II HDAC Homo sapiens.

From: In silico modification of suberoylanilide hydroxamic acid (SAHA) as potential inhibitor for class II histone deacetylase (HDAC)

Ligand

Docking interaction

 

HDAC 4

HDAC 5

HDAC 6

HDAC 7

HDAC 9

HDAC 10

SAHA

Zn2+, Asp287, His155, His 195

Zn2+, Asp272, His 140

Zn2+, His32, His33, Tyr204

Zn2+, Asp191, His153, His154

Zn2+, Asp188, His22, His150, His151

Zn2+, Asp226, His95, His96, Phe163, Tyr266

2b

Zn2+, Asp193, Glu117, His155, Pro162, Tyr167

Zn2+, His140

Zn2+, Ala39, Asp71, His32, His33, Gly202

Zn2+, Ala160, Glu115, His153, Phe163, Thr109, Thr111

Zn2+, Asp188, His150, His151, Pro220

Zn2+, Asn103, Asp133, His95, Phe163

2c

Zn2+, Asp193, His155

Zn2+, Asp178, His140

Zn2+, His32, His33, Tyr204

Zn2+, Asp191, Glu115, His153, Thr109, Thr111

Zn2+, Asp188, Gly322, His150, His151

Zn2+, Asp133, His95, His96, Phe163

2d

Zn2+, Asp193, His155, Tyr167

Zn2+ ,Asp178, His140, His141, Glu102

Zn2+, His32, His33, Tyr204

Zn2+, His153, His154, Phe163

Zn2+, Asn217, Asp188, His190

Zn2+, Asn103, Asp133, His95, His96, Tyr266

2e

Zn2+, Asp193, His155

Zn2+, Asp178, His140, Tyr60

Zn2+, Gly99, His32, His33, Tyr204

Zn2+, Asp285, Glu115, Gly326

Zn2+, Asp188, His150, His151, His190, Ser19, Thr20

Zn2+, Asp133, Gln98, His96, Phe163

2f

Zn2+, Asp193, His155, His195

Zn2+, Asp178, His140, Phe209

Zn2+, His32, Thr100

Zn2+, Asp110, Asp285, His153, His154

Zn2+, Asp188, Asp217, Gly322, His150, His151

Zn2+, Asn103, Asp133, His95, His96,

  1. * Bold is the catalytic sites..