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Table 10 Interaction types of surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6xbh) with inhibitor with Index number 741a

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:THR26:HN -:RES1:O7

1.808

Conventional H-Bond

A:THR26:HN

H-Donor

:RES1:O7

H-Acceptor

149.5

100.6

A:GLY143:HN -:RES1:O3

1.703

Conventional H-Bond

A:GLY143:HN

H-Donor

:RES1:O3

H-Acceptor

169.5

149.3

A:GLN189:HE22 -:RES1:O5

2.567

Conventional H-Bond

A:GLN189:HE22

H-Donor

:RES1:O5

H-Acceptor

94.4

116.5

:RES1:H01 -A:THR26:O

2.326

Conventional H-Bond

:RES1:H01

H-Donor

A:THR26:O

H-Acceptor

146.8

142.8

:RES1:H04 -:RES1:O4

1.932

Conventional H-Bond

:RES1:H04

H-Donor

:RES1:O4

H-Acceptor

118.2

107.5

:RES1:H05 -A:GLU166:O

2.333

Conventional H-Bond

:RES1:H05

H-Donor

A:GLU166:O

H-Acceptor

141.1

154.7

:RES1:H07 -A:THR24:O

2.132

Conventional H-Bond

:RES1:H07

H-Donor

A:THR24:O

H-Acceptor

149.8

147.1

A:THR26:HB -:RES1:O7

2.973

Carbon H-Bond

A:THR26:HB

H-Donor

:RES1:O7

H-Acceptor

113.3

108.8

A:ASN142:HA -:RES1:O3

2.653

Carbon H-Bond

A:ASN142:HA

H-Donor

:RES1:O3

H-Acceptor

130.9

149.7

:RES1:H251 -A:HIE164:O

2.490

Carbon H-Bond

:RES1:H251

H-Donor

A:HIE164:O

H-Acceptor

168.4

123.9

:RES1:H272 -A:HIE164:O

2.314

Carbon H-Bond

:RES1:H272

H-Donor

A:HIE164:O

H-Acceptor

126.5

131.2

A:MET49:SD -:RES1

4.769

Π-Sulfur

A:MET49:SD

Sulfur

:RES1

Π-Orbitals

 

A:MET165:SD -:RES1

5.630

Π-Sulfur

A:MET165:SD

Sulfur

:RES1

Π-Orbitals

 

A:HIE41 -:RES1

4.402

Π-Pi Stacked

A:HIE41

Π-Orbitals

:RES1

Π-Orbitals

 

:RES1 -:RES1

5.794

Π-Pi T-shaped

:RES1

Π-Orbitals

:RES1

Π-Orbitals

 

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

3.411

Amide- Π Stacked

A:LEU141:C,O;ASN142:N

Amide

:RES1

Π-Orbitals

 

A:ASN142:C,O;GLY143:N -:RES1

4.052

Amide- Π Stacked

A:ASN142:C,O;GLY143:N

Amide

:RES1

Π-Orbitals

 

:RES1 -A:MET49

5.048

Π-Alkyl

:RES1

Π-Orbitals

A:MET49

Alkyl

  

:RES1 -A:MET165

4.45607

Π-Alkyl

:RES1

Π-Orbitals

A:MET165

Alkyl

  

:RES1 -A:LEU167

5.41087

Π-Alkyl

:RES1

Π-Orbitals

A:LEU167

Alkyl