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Table 3 Interaction types with surrounding amino acids of SARS COV 19 Main Protease (PDB ID: 6XBH) with inhibitor Index no. 441

From: Computational drug design of novel COVID-19 inhibitor

Name

Distance(Å)

Interaction Types

From

From Chemistry

To

To Chemistry

Angle º DHA

Angle º HAY

A:THR24:HN -:RES1:O9

1.983

Conventional H-Bond

A:THR24:HN

H-Donor

:RES1:O9

H-Acceptor

161.4

120.5

A:THR25:HG1 -:RES1:O8

2.249

Conventional H-Bond

A:THR25:HG1

H-Donor

:RES1:O8

H-Acceptor

93.5

114.4

A:THR26:HN -:RES1:O4

1.714

Conventional H-Bond

A:THR26:HN

H-Donor

:RES1:O4

H-Acceptor

163.1

131.8

A:GLY143:HN -:RES1:O2

2.137

Conventional H-Bond

A:GLY143:HN

H-Donor

:RES1:O2

H-Acceptor

133.8

107.0

A:GLN189:HE21 -:RES1:O1

2.831

Conventional H-Bond

A:GLN189:HE21

H-Donor

:RES1:O1

H-Acceptor

93.0

108.1

A:GLN189:HE21 -:RES1:O6

1.473

Conventional H-Bond

A:GLN189:HE21

H-Donor

:RES1:O6

H-Acceptor

165.1

151.0

:RES1:H19 -A:THR26:O

2.763

Conventional H-Bond

:RES1:H19

H-Donor

A:THR26:O

H-Acceptor

178.7

154.3

:RES1:H31 -A:HIE164:O

1.927

Conventional H-Bond

:RES1:H31

H-Donor

A:HIE164:O

H-Acceptor

157.2

151.2

:RES1:H49 -A:CYS22:O

2.235

Conventional H-Bond

:RES1:H49

H-Donor

A:CYS22:O

H-Acceptor

138.7

133.0

A:THR26:HB -:RES1:O4

2.859

Carbon H-Bond

A:THR26:HB

H-Donor

:RES1:O4

H-Acceptor

118.1

131.4

:RES1:H46 -A:THR25:OG1

2.342

Carbon H-Bond

:RES1:H46

H-Donor

A:THR25:OG1

H-Acceptor

119.2

109.5

A:MET49:SD -:RES1

5.685

Π-Sulfur

A:MET49:SD

Sulfur

:RES1

Π-Orbitals

 

A:LEU141:C,O;ASN142:N -:RES1

4.176

Amide-Pi Stacked

A:LEU141:C,O;ASN142:N

Amide

:RES1

Π-Orbitals

 

:RES1:C22 -A:MET165

4.705

Alkyl

:RES1:C22

Alkyl

A:MET165

Alkyl

  

A:HIE41 -:RES1:C22

4.433

Π-Alkyl

A:HIE41

Π-Orbitals

:RES1:C22

Alkyl