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Bulletin of the National Research Centre

Table 11 Interaction types of surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor with Index number 847b

From: Computational drug design of novel COVID-19 inhibitor

Name

Distance(Å)

Interaction types

From

From Chemistry

To

To Chemistry

Angle DHA º

Angle º HAY

A:THR26:HN -:RES1:O6

1.768

Conventional H-Bond

A:THR26:HN

H-Donor

:RES1:O6

H-Acceptor

144.1

157.2

A:GLY143:HN -:RES1:O8

1.322

Conventional H-Bond

A:GLY143:HN

H-Donor

:RES1:O8

H-Acceptor

157.1

125.6

A:SER144:HN -:RES1:O9

2.080

Conventional H-Bond

A:SER144:HN

H-Donor

:RES1:O9

H-Acceptor

110.0

96.7

A:CYS145:HN -:RES1:O9

1.636

Conventional H-Bond

A:CYS145:HN

H-Donor

:RES1:O9

H-Acceptor

123.0

130.8

A:GLU166:HN -:RES1:O3

1.644

Conventional H-Bond

A:GLU166:HN

H-Donor

:RES1:O3

H-Acceptor

153.0

163.3

A:GLN189:HE21 -:RES1:O1

2.252

Conventional H-Bond

A:GLN189:HE21

H-Donor

:RES1:O1

H-Acceptor

123.8

122.6

A:GLN189:HE22 -:RES1:O4

2.585

Conventional H-Bond

A:GLN189:HE22

H-Donor

:RES1:O4

H-Acceptor

109.6

119.6

:RES1:H01 -A:HIE164:O

2.240

Conventional H-Bond

:RES1:H01

H-Donor

A:HIE164:O

H-Acceptor

162.6

131.3

:RES1:H02 -A:MET49:O

2.749

Conventional H-Bond

:RES1:H02

H-Donor

A:MET49:O

H-Acceptor

149.6

130.8

:RES1:H03 -A:THR26:O

2.362

Conventional H-Bond

:RES1:H03

H-Donor

A:THR26:O

H-Acceptor

125.8

127.0

:RES1:H04 -A:THR25:OG1

2.169

Conventional H-Bond

:RES1:H04

H-Donor

A:THR25:OG1

H-Acceptor

150.5

108.0

:RES1:H31 -A:CYS145:SG

2.944

Conventional H-Bond

:RES1:H31

H-Donor

A:CYS145:SG

H-Acceptor

129.1

116.6

:RES1:H62 -A:THR190:O

2.083

Conventional H-Bond

:RES1:H62

H-Donor

A:THR190:O

H-Acceptor

148.1

156.3

A:THR25:HA -:RES1:O6

2.296

Carbon H-Bond

A:THR25:HA

H-Donor

:RES1:O6

H-Acceptor

138.9

119.2

A:ASN142:HA -:RES1:O8

2.560

Carbon H-Bond

A:ASN142:HA

H-Donor

:RES1:O8

H-Acceptor

123.2

97.2

A:MET165:HA -:RES1:O3

2.286

Carbon H-Bond

A:MET165:HA

H-Donor

:RES1:O3

H-Acceptor

114.8

105.4

:RES1:H161 -:RES1:O4

2.728

Carbon H-Bond

:RES1:H161

H-Donor

:RES1:O4

H-Acceptor

103.8

101.5

:RES1:H171 -:RES1:O8

2.367

Carbon H-Bond

:RES1:H171

H-Donor

:RES1:O8

H-Acceptor

100.5

154.0

:RES1:H172 -:RES1:O8

2.389

Carbon H-Bond

:RES1:H172

H-Donor

:RES1:O8

H-Acceptor

99.07

123.8

:RES1:C29 -A:MET49

4.324

Alkyl

:RES1:C29

Alkyl

A:MET49

Alkyl

  

:RES1:C30 -A:MET49

5.212

Alkyl

:RES1:C30

Alkyl

A:MET49

Alkyl

  

:RES1 -A:CYS145

5.305

Π-Alkyl

:RES1

Π-Orbitals

A:CYS145

Alkyl

  
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