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Table 7 Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor Index number 847

From: Computational drug design of novel COVID-19 inhibitor

Name

Distance(Å)

Interaction Types

From

From Chemistry

To

To Chemistry

Angle º DHA

Angle HAY º

A:SER144:HG -:RES1:O4

2.514

Conventional H-Bond

A:SER144:HG

H-Donor

:RES1:O4

H-Acceptor

108.8

93.5

A:CYS145:HN -:RES1:O5

2.570

Conventional H-Bond

A:CYS145:HN

H-Donor

:RES1:O5

H-Acceptor

161.8

137.2

A:GLU166:HN -:RES1:O3

1.866

Conventional H-Bond

A:GLU166:HN

H-Donor

:RES1:O3

H-Acceptor

127.0

137.9

A:GLN189:HE21 -:RES1:O7

1.574

Conventional H-Bond

A:GLN189:HE21

H-Donor

:RES1:O7

H-Acceptor

164.8

118.5

:RES1:H24 -A:HIS163:NE2

2.402

Conventional H-Bond

:RES1:H24

H-Donor

A:HIS163:NE2

H-Acceptor

172.3

100.4

:RES1:H29 -A:HIE41:ND1

2.649

Conventional H-Bond

:RES1:H29

H-Donor

A:HIE41:ND1

H-Acceptor

123.3

92.9

:RES1:H50 -A:HIE164:O

2.200

Conventional H-Bond

:RES1:H50

H-Donor

A:HIE164:O

H-Acceptor

121.3

151.2

A:GLY143:HA1 -:RES1:O5

3.069

Carbon H-Bond

A:GLY143:HA1

H-Donor

:RES1:O5

H-Acceptor

99.2

122.1

A:MET165:HA -:RES1:O3

2.676

Carbon H-Bond

A:MET165:HA

H-Donor

:RES1:O3

H-Acceptor

127.9

125.4

:RES1:H11 -A:ASN142:OD1

2.722

Carbon H-Bond

:RES1:H11

H-Donor

A:ASN142:OD1

H-Acceptor

144.8

133.3

:RES1:H12 -:RES1:O3

2.347

Carbon H-Bond

:RES1:H12

H-Donor

:RES1:O3

H-Acceptor

119.0

90.2

:RES1:H13 -A:LEU141:O

2.247

Carbon H-Bond

:RES1:H13

H-Donor

A:LEU141:O

H-Acceptor

145.8

113.8

:RES1:H9 -:RES1:O1

2.098

Carbon H-Bond

:RES1:H9

H-Donor

:RES1:O1

H-Acceptor

107.3

91.2

A:GLU166:OE1 -:RES1

4.471

Π-Anion

A:GLU166:OE1

Negative

:RES1

Π-Orbitals

 

:RES1:C31 -A:CYS44

4.628

Alkyl

:RES1:C31

Alkyl

A:CYS44

Alkyl

  

:RES1:C31 -A:MET49

4.519

Alkyl

:RES1:C31

Alkyl

A:MET49

Alkyl

  

:RES1:C32 -A:CYS44

4.050

Alkyl

:RES1:C32

Alkyl

A:CYS44

Alkyl

  

:RES1:C32 -A:MET49

4.152

Alkyl

:RES1:C32

Alkyl

A:MET49

Alkyl

  

A:HIE41 -:RES1:C32

4.043

Π-Alkyl

A:HIE41

Π-Orbitals

:RES1:C32

Alkyl

  

:RES1 -A:MET165

4.626

Π-Alkyl

:RES1

Π-Orbitals

A:MET165

Alkyl