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Table 9 Interaction types of surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor with Index number 46d

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:O3

1.816

Conventional H-Bond

A:THR26:HN

H-Donor

:RES1:O3

H-Acceptor

158.9

97.3

A:CYS44:HG -:RES1:O2

1.928

Conventional H-Bond

A:CYS44:HG

H-Donor

:RES1:O2

H-Acceptor

158.3

99.7

A:ASN142:HN -:RES1:O7

2.155

Conventional H-Bond

A:ASN142:HN

H-Donor

:RES1:O7

H-Acceptor

131.1

129.8

A:GLY143:HN -:RES1:O4

1.609

Conventional H-Bond

A:GLY143:HN

H-Donor

:RES1:O4

H-Acceptor

152.0

116.6

A:CYS145:HN -:RES1:O5

2.855

Conventional H-Bond

A:CYS145:HN

H-Donor

:RES1:O5

H-Acceptor

133.5

96.0

A:GLN189:HE22 -:RES1:O1

2.918

Conventional H-Bond

A:GLN189:HE22

H-Donor

:RES1:O1

H-Acceptor

113.0

121.4

:RES1:H02 -A:THR24:O

2.033

Conventional H-Bond

:RES1:H02

H-Donor

A:THR24:O

H-Acceptor

161.0

138.5

:RES1:H03 -A:LEU141:O

2.636

Conventional H-Bond

:RES1:H03

H-Donor

A:LEU141:O

H-Acceptor

158.9

120.1

:RES1:H04 -A:CYS44:O

2.465

Conventional H-Bond

:RES1:H04

H-Donor

A:CYS44:O

H-Acceptor

145.6

118.0

A:LEU141:HA -:RES1:O7

2.677

Carbon H-Bond

A:LEU141:HA

H-Donor

:RES1:O7

H-Acceptor

128.4

126.0

:RES1:H191 -A:MET49:O

2.433

Carbon H-Bond

:RES1:H191

H-Donor

A:MET49:O

H-Acceptor

164.9

122.0

:RES1:H201 -A:ASN142:OD1

2.588

Carbon H-Bond

:RES1:H201

H-Donor

A:ASN142:OD1

H-Acceptor

112.9

117.5

:RES1:H202 -A:ASN142:OD1

2.753

Carbon H-Bond

:RES1:H202

H-Donor

A:ASN142:OD1

H-Acceptor

102.7

93.9

A:GLU166:OE2 -:RES1

4.177

Π-Anion

A:GLU166:OE2

Negative

:RES1

Π-Orbitals

 

:RES1 -A:MET165

5.239

Alkyl

:RES1

Alkyl

A:MET165

Alkyl

  

:RES1 -A:MET165

5.095

Alkyl

:RES1

Alkyl

A:MET165

Alkyl

  

A:HIE41 -:RES1

4.603

Π-Alkyl

A:HIE41

Π-Orbitals

:RES1

Alkyl

  

A:HIE41 -:RES1

4.287

Π-Alkyl

A:HIE41

Π-Orbitals

:RES1

Alkyl