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Table 6 Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6xbh) with inhibitor Index number 819

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:CYS44:HG -:RES1:O4

2.247

Conventional H-Bond

A:CYS44:HG

H-Donor

:RES1:O4

H-Acceptor

170.3

117.1

A:GLU166:HN -:RES1:O2

1.609

Conventional H-Bond

A:GLU166:HN

H-Donor

:RES1:O2

H-Acceptor

168.2

155.2

:RES1:H15 -A:HIE164:O

2.332

Conventional H-Bond

:RES1:H15

H-Donor

A:HIE164:O

H-Acceptor

143.5

127.7

:RES1:H34 -A:GLU166:O

1.977

Conventional H-Bond

:RES1:H34

H-Donor

A:GLU166:O

H-Acceptor

140.5

126.8

:RES1:H34 -:RES1:O2

2.008

Conventional H-Bond

:RES1:H34

H-Donor

:RES1:O2

H-Acceptor

124.0

110.0

A:GLY143:HA1 -:RES1:O6

2.696

Carbon H-Bond

A:GLY143:HA1

H-Donor

:RES1:O6

H-Acceptor

123.8

103.6

A:MET165:HA -:RES1:O2

3.007

Carbon H-Bond

A:MET165:HA

H-Donor

:RES1:O2

H-Acceptor

107.9

104.5

:RES1:H17 -A:HIE164:O

2.803

Carbon H-Bond

:RES1:H17

H-Donor

A:HIE164:O

H-Acceptor

118.6

171.6

:RES1:H24 -A:MET49:O

2.877

Carbon H-Bond

:RES1:H24

H-Donor

A:MET49:O

H-Acceptor

99.1

121.4

:RES1:H25 -A:ASP187:O

2.167

Carbon H-Bond

:RES1:H25

H-Donor

A:ASP187:O

H-Acceptor

126.0

96.0

:RES1:H26 -A:MET49:O

2.754

Carbon H-Bond

:RES1:H26

H-Donor

A:MET49:O

H-Acceptor

106.3

141.9

A:HIE41 -:RES1

3.677

Π- Π Stacked

A:HIE41

Π-Orbitals

:RES1

Π-Orbitals

  

:RES1:C23 -A:CYS44

4.818

Alkyl

:RES1:C23

Alkyl

A:CYS44

Alkyl

  

:RES1:C23 -A:MET49

5.133

Alkyl

:RES1:C23

Alkyl

A:MET49

Alkyl

  

:RES1:C23 -A:PRO52

4.138

Alkyl

:RES1:C23

Alkyl

A:PRO52

Alkyl

  

:RES1 -A:MET49

4.926

Π-Alkyl

:RES1

Π-Orbitals

A:MET49

Alkyl

  

:RES1 -A:MET165

4.782

Π-Alkyl

:RES1

Π-Orbitals

A:MET165

Alkyl