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Chlorine in PDB 8q71: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67, PDB code: 8q71 was solved by N.Strater, C.E.Mueller, K.Sylvester, R.H.Weisse, A.Useini, S.Gao, L.Song, Z.Liu, P.Zhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 105.80 / 2.32
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.301, 211.631, 62.947, 90, 110.67, 90
R / Rfree (%) 22.7 / 29

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 (pdb code 8q71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67, PDB code: 8q71:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 8q71

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Chlorine binding site 1 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:36.4
occ:1.00
 CL19 A:KKO401 0.0 36.4 1.0
C18 A:KKO401 1.7 35.2 1.0
HB3 A:MET165 2.7 41.3 1.0
C17 A:KKO401 2.7 34.0 1.0
C20 A:KKO401 2.7 35.5 1.0
H17 A:KKO401 2.8 40.8 1.0
HA A:ASP187 2.9 40.8 1.0
CL23 A:KKO401 3.2 33.6 1.0
HD2 A:HIS41 3.2 40.6 1.0
HB2 A:ASP187 3.4 40.0 1.0
HB3 A:ASP187 3.5 40.0 1.0
CB A:MET165 3.5 34.4 1.0
HB2 A:MET165 3.6 41.3 1.0
HB3 A:HIS164 3.7 36.8 1.0
CA A:ASP187 3.7 34.0 1.0
O A:HIS164 3.7 32.4 1.0
CB A:ASP187 3.7 33.4 1.0
CD2 A:HIS41 3.7 33.8 1.0
C7 A:KKO401 3.8 34.6 1.0
C8 A:KKO401 3.9 35.9 1.0
H7 A:KKO401 3.9 41.5 1.0
H8 A:KKO401 4.0 43.0 1.0
SD A:MET165 4.0 38.8 1.0
C16 A:KKO401 4.0 33.4 1.0
C21 A:KKO401 4.0 34.8 1.0
HZ A:PHE181 4.1 38.4 1.0
HB3 A:HIS41 4.1 40.7 1.0
C A:HIS164 4.2 31.1 1.0
CG A:HIS41 4.4 34.5 1.0
C6 A:KKO401 4.4 34.3 1.0
CG A:MET165 4.4 32.6 1.0
C A:ASP187 4.4 34.5 1.0
HA A:MET165 4.4 40.3 1.0
CA A:MET165 4.5 33.6 1.0
C22 A:KKO401 4.5 34.7 1.0
NE2 A:HIS41 4.5 32.5 1.0
S9 A:KKO401 4.6 38.5 1.0
CB A:HIS164 4.6 30.7 1.0
CB A:HIS41 4.6 33.9 1.0
H A:ARG188 4.6 42.1 1.0
HE2 A:HIS41 4.7 39.0 1.0
HB2 A:HIS41 4.7 40.7 1.0
N A:MET165 4.7 31.7 1.0
HD2 A:HIS164 4.7 35.1 1.0
N A:ASP187 4.7 33.4 1.0
N A:ARG188 4.7 35.0 1.0
C5 A:KKO401 4.8 33.9 1.0
HG2 A:MET165 4.8 39.1 1.0
H21 A:KKO401 4.8 41.7 1.0
O A:VAL186 4.8 33.2 1.0
H6 A:KKO401 4.8 41.2 1.0
O1 A:KKO401 4.9 33.6 1.0
H10 A:KKO401 4.9 40.7 1.0
CZ A:PHE181 5.0 32.0 1.0
CA A:HIS164 5.0 29.7 1.0

Chlorine binding site 2 out of 8 in 8q71

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Chlorine binding site 2 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:33.6
occ:1.00
 CL23 A:KKO401 0.0 33.6 1.0
C20 A:KKO401 1.7 35.5 1.0
C21 A:KKO401 2.7 34.8 1.0
C18 A:KKO401 2.7 35.2 1.0
H7 A:KKO401 2.8 41.5 1.0
HB2 A:HIS41 2.8 40.7 1.0
HB2 A:ASP187 2.8 40.0 1.0
H21 A:KKO401 2.8 41.7 1.0
HB3 A:HIS41 3.0 40.7 1.0
C A:ASP187 3.1 34.5 1.0
O A:ASP187 3.1 33.7 1.0
CL19 A:KKO401 3.2 36.4 1.0
HA A:ASP187 3.3 40.8 1.0
CB A:HIS41 3.3 33.9 1.0
HH A:TYR54 3.3 40.4 1.0
C7 A:KKO401 3.4 34.6 1.0
HA A:ARG188 3.4 42.9 1.0
CA A:ASP187 3.5 34.0 1.0
HG A:CYS44 3.5 52.1 1.0
N A:ARG188 3.5 35.0 1.0
CB A:ASP187 3.5 33.4 1.0
OH A:TYR54 3.7 33.7 1.0
H6 A:KKO401 3.9 41.2 1.0
CG A:HIS41 3.9 34.5 1.0
CA A:ARG188 4.0 35.8 1.0
C6 A:KKO401 4.0 34.3 1.0
H A:ARG188 4.0 42.1 1.0
C22 A:KKO401 4.0 34.7 1.0
C17 A:KKO401 4.0 34.0 1.0
HB3 A:ASP187 4.1 40.0 1.0
HD2 A:HIS41 4.3 40.6 1.0
C8 A:KKO401 4.3 35.9 1.0
CD2 A:HIS41 4.3 33.8 1.0
SD A:MET49 4.3 43.7 0.5
HA A:HIS41 4.5 41.0 1.0
C16 A:KKO401 4.5 33.4 1.0
CA A:HIS41 4.6 34.2 1.0
SG A:CYS44 4.6 43.4 1.0
H8 A:KKO401 4.6 43.0 1.0
CG A:ASP187 4.6 31.8 1.0
H22 A:KKO401 4.7 41.6 1.0
ND1 A:HIS41 4.8 34.3 1.0
H17 A:KKO401 4.8 40.8 1.0
C A:ARG188 4.8 36.2 1.0
N A:ASP187 4.9 33.4 1.0

Chlorine binding site 3 out of 8 in 8q71

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Chlorine binding site 3 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:38.7
occ:1.00
 CL19 B:KKO401 0.0 38.7 1.0
C18 B:KKO401 1.7 38.1 1.0
HB3 B:MET165 2.6 42.7 1.0
C17 B:KKO401 2.7 38.4 1.0
C20 B:KKO401 2.7 37.9 1.0
H17 B:KKO401 2.8 46.0 1.0
HA B:ASP187 2.9 47.7 1.0
CL23 B:KKO401 3.2 53.5 1.0
HB2 B:ASP187 3.2 47.3 1.0
HB3 B:ASP187 3.2 47.3 1.0
HD2 B:HIS41 3.3 46.1 1.0
HB3 B:HIS164 3.4 42.7 1.0
CB B:ASP187 3.5 39.4 1.0
CB B:MET165 3.5 35.6 1.0
CA B:ASP187 3.6 39.7 1.0
HB2 B:MET165 3.7 42.7 1.0
CD2 B:HIS41 3.7 38.4 1.0
SD B:MET165 3.7 39.1 1.0
O B:HIS164 3.9 34.3 1.0
HZ B:PHE181 3.9 46.4 1.0
HB3 B:HIS41 4.0 49.1 1.0
C7 B:KKO401 4.0 38.8 1.0
C16 B:KKO401 4.0 37.0 1.0
C21 B:KKO401 4.0 37.9 1.0
H7 B:KKO401 4.0 46.6 1.0
C8 B:KKO401 4.1 40.7 1.0
CG B:MET165 4.2 36.9 1.0
H8 B:KKO401 4.2 48.8 1.0
CG B:HIS41 4.2 38.6 1.0
C B:HIS164 4.3 34.4 1.0
CB B:HIS164 4.4 35.6 1.0
HD2 B:HIS164 4.4 44.9 1.0
HB2 B:HIS41 4.4 49.1 1.0
CB B:HIS41 4.4 40.9 1.0
C B:ASP187 4.5 40.7 1.0
NE2 B:HIS41 4.5 37.9 1.0
HG2 B:MET165 4.5 44.3 1.0
C22 B:KKO401 4.5 37.7 1.0
C6 B:KKO401 4.5 37.9 1.0
CA B:MET165 4.5 35.0 1.0
HA B:MET165 4.6 42.0 1.0
N B:MET165 4.7 34.6 1.0
N B:ASP187 4.7 39.3 1.0
H21 B:KKO401 4.8 45.4 1.0
S9 B:KKO401 4.8 44.1 1.0
HB2 B:HIS164 4.8 42.7 1.0
CZ B:PHE181 4.8 38.6 1.0
H B:ARG188 4.8 48.9 1.0
H6 B:KKO401 4.9 45.5 1.0
CA B:HIS164 4.9 35.0 1.0
N B:ARG188 4.9 40.7 1.0
C5 B:KKO401 4.9 38.6 1.0
O B:VAL186 4.9 39.9 1.0
CG B:ASP187 5.0 42.7 1.0
H10 B:KKO401 5.0 43.5 1.0

Chlorine binding site 4 out of 8 in 8q71

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Chlorine binding site 4 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:53.5
occ:1.00
 CL23 B:KKO401 0.0 53.5 1.0
C20 B:KKO401 1.7 37.9 1.0
HB2 B:ASP187 2.6 47.3 1.0
C21 B:KKO401 2.7 37.9 1.0
C18 B:KKO401 2.7 38.1 1.0
HB2 B:HIS41 2.7 49.1 1.0
H21 B:KKO401 2.8 45.4 1.0
H7 B:KKO401 2.9 46.6 1.0
HB3 B:HIS41 3.0 49.1 1.0
HH B:TYR54 3.2 54.2 1.0
CL19 B:KKO401 3.2 38.7 1.0
O B:ASP187 3.2 41.1 1.0
C B:ASP187 3.2 40.7 1.0
CB B:HIS41 3.3 40.9 1.0
HA B:ASP187 3.4 47.7 1.0
OH B:TYR54 3.4 45.2 1.0
CB B:ASP187 3.4 39.4 1.0
CA B:ASP187 3.5 39.7 1.0
C7 B:KKO401 3.6 38.8 1.0
HA B:ARG188 3.8 50.0 1.0
N B:ARG188 3.8 40.7 1.0
HB3 B:ASP187 4.0 47.3 1.0
H6 B:KKO401 4.0 45.5 1.0
C22 B:KKO401 4.0 37.7 1.0
C17 B:KKO401 4.0 38.4 1.0
CG B:HIS41 4.0 38.6 1.0
C6 B:KKO401 4.1 37.9 1.0
H B:ARG188 4.2 48.9 1.0
CA B:ARG188 4.3 41.7 1.0
HA B:HIS41 4.4 53.6 1.0
CG B:ASP187 4.5 42.7 1.0
C8 B:KKO401 4.5 40.7 1.0
C16 B:KKO401 4.5 37.0 1.0
CA B:HIS41 4.6 44.7 1.0
HD2 B:HIS41 4.6 46.1 1.0
CD2 B:HIS41 4.6 38.4 1.0
H22 B:KKO401 4.7 45.3 1.0
H17 B:KKO401 4.8 46.0 1.0
H8 B:KKO401 4.8 48.8 1.0
CZ B:TYR54 4.8 47.1 1.0
OD2 B:ASP187 4.8 42.4 1.0
ND1 B:HIS41 4.9 38.3 1.0

Chlorine binding site 5 out of 8 in 8q71

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Chlorine binding site 5 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:38.4
occ:1.00
 CL19 C:KKO401 0.0 38.4 1.0
C18 C:KKO401 1.7 35.1 1.0
C17 C:KKO401 2.7 35.4 1.0
HB3 C:MET165 2.7 42.4 1.0
C20 C:KKO401 2.7 34.8 1.0
H17 C:KKO401 2.8 42.4 1.0
HA C:ASP187 3.1 42.1 1.0
CL23 C:KKO401 3.2 38.0 1.0
CB C:MET165 3.5 35.3 1.0
HB2 C:MET165 3.6 42.4 1.0
HB3 C:HIS164 3.7 45.8 1.0
O C:HIS164 3.7 33.2 1.0
C7 C:KKO401 3.7 39.3 1.0
C8 C:KKO401 3.7 38.7 1.0
H7 C:KKO401 3.8 47.2 1.0
HB2 C:ASP187 3.8 41.2 1.0
H8 C:KKO401 3.8 46.4 1.0
HD2 C:HIS41 3.8 42.6 1.0
CA C:ASP187 3.9 35.1 1.0
C16 C:KKO401 4.0 34.4 1.0
C21 C:KKO401 4.0 34.7 1.0
HZ C:PHE181 4.0 42.2 1.0
HB3 C:ASP187 4.1 41.2 1.0
CB C:ASP187 4.2 34.3 1.0
CD2 C:HIS41 4.2 35.5 1.0
HB3 C:HIS41 4.2 42.7 1.0
C C:HIS164 4.2 35.4 1.0
C6 C:KKO401 4.3 36.8 1.0
SD C:MET165 4.3 40.0 1.0
HA C:MET165 4.3 42.4 1.0
C C:ASP187 4.4 35.5 1.0
H C:ARG188 4.4 42.5 1.0
CA C:MET165 4.4 35.4 1.0
S9 C:KKO401 4.5 45.4 1.0
C22 C:KKO401 4.5 34.9 1.0
CG C:MET165 4.5 34.8 1.0
N C:ARG188 4.5 35.4 1.0
CG C:HIS41 4.6 36.2 1.0
HB2 C:HIS41 4.6 42.7 1.0
CB C:HIS164 4.6 38.1 1.0
N C:MET165 4.7 35.9 1.0
CB C:HIS41 4.7 35.6 1.0
C5 C:KKO401 4.7 34.9 1.0
HD1 C:HIS164 4.7 45.8 1.0
H6 C:KKO401 4.8 44.1 1.0
H21 C:KKO401 4.8 41.7 1.0
O1 C:KKO401 4.8 36.8 1.0
O C:VAL186 4.8 34.2 1.0
HG2 C:MET165 4.9 41.8 1.0
CZ C:PHE181 4.9 35.2 1.0
H10 C:KKO401 4.9 44.2 1.0
NE2 C:HIS41 4.9 34.4 1.0
C2 C:KKO401 5.0 36.9 1.0

Chlorine binding site 6 out of 8 in 8q71

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Chlorine binding site 6 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:38.0
occ:1.00
 CL23 C:KKO401 0.0 38.0 1.0
C20 C:KKO401 1.7 34.8 1.0
C21 C:KKO401 2.7 34.7 1.0
C18 C:KKO401 2.7 35.1 1.0
H7 C:KKO401 2.7 47.2 1.0
HB2 C:HIS41 2.8 42.7 1.0
H21 C:KKO401 2.8 41.7 1.0
HA C:ARG188 3.1 43.1 1.0
CL19 C:KKO401 3.2 38.4 1.0
HB3 C:HIS41 3.3 42.7 1.0
O C:ASP187 3.3 34.3 1.0
C C:ASP187 3.3 35.5 1.0
HB2 C:ASP187 3.3 41.2 1.0
C7 C:KKO401 3.4 39.3 1.0
CB C:HIS41 3.4 35.6 1.0
HH C:TYR54 3.4 40.6 1.0
N C:ARG188 3.6 35.4 1.0
OH C:TYR54 3.6 33.9 1.0
HA C:ASP187 3.7 42.1 1.0
HG C:CYS44 3.8 50.4 1.0
CA C:ARG188 3.8 35.9 1.0
H6 C:KKO401 3.9 44.1 1.0
CA C:ASP187 3.9 35.1 1.0
C6 C:KKO401 4.0 36.8 1.0
C22 C:KKO401 4.0 34.9 1.0
C17 C:KKO401 4.0 35.4 1.0
H C:ARG188 4.1 42.5 1.0
CB C:ASP187 4.1 34.3 1.0
CG C:HIS41 4.1 36.2 1.0
C8 C:KKO401 4.3 38.7 1.0
C16 C:KKO401 4.5 34.4 1.0
HA C:HIS41 4.5 42.1 1.0
H8 C:KKO401 4.6 46.4 1.0
C C:ARG188 4.6 37.3 1.0
SG C:CYS44 4.6 42.0 1.0
HB3 C:ASP187 4.7 41.2 1.0
CA C:HIS41 4.7 35.0 1.0
CG C:MET49 4.7 37.4 1.0
CD2 C:HIS41 4.7 35.5 1.0
H22 C:KKO401 4.7 41.9 1.0
H17 C:KKO401 4.8 42.4 1.0
HD2 C:HIS41 4.8 42.6 1.0
ND1 C:HIS41 4.8 36.2 1.0
HB3 C:ARG188 5.0 43.6 1.0
CZ C:TYR54 5.0 33.9 1.0
CB C:ARG188 5.0 36.3 1.0

Chlorine binding site 7 out of 8 in 8q71

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Chlorine binding site 7 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:47.9
occ:1.00
 CL19 D:KKO401 0.0 47.9 1.0
C18 D:KKO401 1.7 43.2 1.0
C17 D:KKO401 2.7 43.4 1.0
HB3 D:MET165 2.7 43.0 1.0
C20 D:KKO401 2.7 41.7 1.0
H17 D:KKO401 2.8 52.0 1.0
HA D:ASP187 2.8 47.6 1.0
HD2 D:HIS41 3.0 44.6 1.0
CL23 D:KKO401 3.2 68.7 1.0
HB3 D:HIS164 3.2 43.5 1.0
HB2 D:ASP187 3.5 46.0 1.0
CB D:MET165 3.6 35.8 1.0
CD2 D:HIS41 3.6 37.2 1.0
CA D:ASP187 3.6 39.7 1.0
HB3 D:ASP187 3.7 46.0 1.0
O D:HIS164 3.7 34.8 1.0
CB D:ASP187 3.8 38.3 1.0
HB2 D:MET165 3.8 43.0 1.0
HZ D:PHE181 3.9 43.8 1.0
C7 D:KKO401 3.9 51.3 1.0
HD2 D:HIS164 3.9 43.6 1.0
C8 D:KKO401 4.0 53.4 1.0
H7 D:KKO401 4.0 61.6 1.0
C16 D:KKO401 4.0 43.6 1.0
C21 D:KKO401 4.0 39.3 1.0
H8 D:KKO401 4.1 64.1 1.0
C D:HIS164 4.1 34.7 1.0
SD D:MET165 4.2 39.2 1.0
CB D:HIS164 4.2 36.2 1.0
C D:ASP187 4.3 41.8 1.0
HB3 D:HIS41 4.3 47.2 1.0
NE2 D:HIS41 4.4 36.2 1.0
CG D:MET165 4.4 37.0 1.0
C6 D:KKO401 4.5 49.0 1.0
H D:ARG188 4.5 50.7 1.0
CG D:HIS41 4.5 37.9 1.0
C22 D:KKO401 4.5 40.4 1.0
HA D:MET165 4.5 41.5 1.0
CA D:MET165 4.5 34.5 1.0
N D:ARG188 4.6 42.2 1.0
N D:MET165 4.6 34.7 1.0
CD2 D:HIS164 4.6 36.4 1.0
S9 D:KKO401 4.7 69.0 1.0
HB2 D:HIS164 4.7 43.5 1.0
CA D:HIS164 4.7 34.6 1.0
HG2 D:MET165 4.8 44.4 1.0
O D:VAL186 4.8 39.4 1.0
H21 D:KKO401 4.8 47.2 1.0
CZ D:PHE181 4.8 36.5 1.0
N D:ASP187 4.8 38.2 1.0
CG D:HIS164 4.8 36.4 1.0
C5 D:KKO401 4.8 48.7 1.0
CB D:HIS41 4.9 39.4 1.0
H6 D:KKO401 4.9 58.8 1.0
O1 D:KKO401 4.9 43.3 1.0
HA D:HIS164 4.9 41.5 1.0
H10 D:KKO401 5.0 47.1 1.0
O D:ASP187 5.0 41.1 1.0

Chlorine binding site 8 out of 8 in 8q71

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Chlorine binding site 8 out of 8 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gc-67 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:68.7
occ:1.00
 CL23 D:KKO401 0.0 68.7 1.0
C20 D:KKO401 1.7 41.7 1.0
C21 D:KKO401 2.7 39.3 1.0
C18 D:KKO401 2.7 43.2 1.0
H21 D:KKO401 2.8 47.2 1.0
HB3 D:HIS41 2.8 47.2 1.0
HH D:TYR54 2.9 48.9 1.0
H7 D:KKO401 2.9 61.6 1.0
HB2 D:ASP187 3.0 46.0 1.0
HB2 D:HIS41 3.1 47.2 1.0
O D:ASP187 3.1 41.1 1.0
OH D:TYR54 3.2 40.7 1.0
CL19 D:KKO401 3.2 47.9 1.0
C D:ASP187 3.2 41.8 1.0
CB D:HIS41 3.4 39.4 1.0
HA D:ARG188 3.4 52.9 1.0
HA D:ASP187 3.5 47.6 1.0
C7 D:KKO401 3.5 51.3 1.0
N D:ARG188 3.7 42.2 1.0
CA D:ASP187 3.7 39.7 1.0
CB D:ASP187 3.7 38.3 1.0
HD2 D:HIS41 3.9 44.6 1.0
CG D:HIS41 3.9 37.9 1.0
C22 D:KKO401 4.0 40.4 1.0
H6 D:KKO401 4.0 58.8 1.0
C17 D:KKO401 4.0 43.4 1.0
CA D:ARG188 4.0 44.0 1.0
C6 D:KKO401 4.1 49.0 1.0
H D:ARG188 4.1 50.7 1.0
CD2 D:HIS41 4.1 37.2 1.0
HB3 D:ASP187 4.3 46.0 1.0
C8 D:KKO401 4.5 53.4 1.0
CZ D:TYR54 4.5 41.9 1.0
C16 D:KKO401 4.5 43.6 1.0
HA D:HIS41 4.6 49.7 1.0
CA D:HIS41 4.7 41.4 1.0
H8 D:KKO401 4.7 64.1 1.0
H22 D:KKO401 4.7 48.5 1.0
CG D:ASP187 4.7 39.0 1.0
H17 D:KKO401 4.8 52.0 1.0
C D:ARG188 4.9 45.8 1.0
HE2 D:TYR54 5.0 51.5 1.0
ND1 D:HIS41 5.0 37.9 1.0

Reference:

S.Gao, L.Song, K.Sylvester, B.Mercorelli, A.Loregian, K.Toth, R.H.Weisse, A.Useini, N.Strater, M.Yang, B.Ye, A.E.Tollefson, C.E.Muller, X.Liu, P.Zhan. Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives As Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37992202
DOI: 10.1021/ACS.JMEDCHEM.3C01876
Page generated: Sun Jul 13 13:27:28 2025

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