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Chlorine in PDB 8acl: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14, PDB code: 8acl was solved by N.Strater, C.Mueller, K.Sylvester, T.Claff, R.H.Weisse, S.Gao, A.E.Tollefson, X.Liu, P.Zhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.00 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 97.671, 81.185, 51.658, 90, 114.52, 90
R / Rfree (%) 13.8 / 17.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14 (pdb code 8acl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14, PDB code: 8acl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8acl

Go back to Chlorine Binding Sites List in 8acl
Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14


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 Non-Covalent Inhibitor Gc-14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:17.3
occ:0.83
CL A:LQL401 0.0 17.3 0.8
C12 A:LQL401 1.8 16.1 0.8
C11 A:LQL401 2.7 15.2 0.8
C13 A:LQL401 2.7 17.7 0.8
H13 A:LQL401 2.8 18.3 0.8
HB3 A:MET165 2.9 22.6 0.5
HA A:ASP187 3.0 19.9 1.0
HB3 A:MET165 3.0 10.6 0.5
HD2 A:HIS41 3.0 19.7 1.0
HE2 A:MET165 3.1 13.4 0.5
CL1 A:LQL401 3.2 18.0 0.8
HB2 A:ASP187 3.4 18.3 1.0
H6 A:LQL401 3.4 20.4 0.8
HB3 A:ASP187 3.4 18.3 1.0
HB3 A:HIS164 3.5 14.1 1.0
CD2 A:HIS41 3.5 16.4 1.0
C5 A:LQL401 3.6 16.9 0.8
CB A:ASP187 3.7 15.2 1.0
S A:LQL401 3.7 20.8 0.8
O A:HIS164 3.8 13.4 1.0
CA A:ASP187 3.8 16.5 1.0
CB A:MET165 3.8 18.8 0.5
HG2 A:MET165 3.9 28.6 0.5
CB A:MET165 3.9 8.7 0.5
SD A:MET165 4.0 28.8 0.5
NE2 A:HIS41 4.0 17.3 1.0
C14 A:LQL401 4.0 15.2 0.8
C10 A:LQL401 4.0 14.0 0.8
HB2 A:MET165 4.0 10.6 0.5
HE2 A:HIS41 4.1 20.9 1.0
CE A:MET165 4.1 11.1 0.5
CG A:MET165 4.1 23.8 0.5
HZ A:PHE181 4.2 13.1 1.0
CG A:HIS41 4.2 17.7 1.0
HB3 A:HIS41 4.3 19.9 1.0
HE3 A:MET165 4.3 13.4 0.5
HB2 A:MET165 4.3 22.6 0.5
C A:HIS164 4.3 12.7 1.0
C4 A:LQL401 4.3 16.2 0.8
CB A:HIS164 4.4 11.7 1.0
HD1 A:HIS164 4.5 12.9 1.0
C A:ASP187 4.5 16.0 1.0
C15 A:LQL401 4.5 14.3 0.8
HA A:MET165 4.6 12.0 1.0
HE1 A:MET165 4.6 13.4 0.5
O A:VAL186 4.7 14.0 1.0
CA A:MET165 4.7 10.0 0.5
CA A:MET165 4.7 13.7 0.5
C2 A:LQL401 4.7 16.2 0.8
CB A:HIS41 4.7 16.5 1.0
HB2 A:HIS164 4.7 14.1 1.0
HB2 A:HIS41 4.8 19.9 1.0
CG A:MET165 4.8 7.4 0.5
N A:ASP187 4.8 15.9 1.0
O A:HOH632 4.8 15.5 1.0
N A:MET165 4.8 10.9 1.0
H5 A:LQL401 4.8 19.5 0.8
HG2 A:MET165 4.9 8.9 0.5
H14 A:LQL401 4.9 18.4 0.8
C3 A:LQL401 4.9 13.3 0.8
CE1 A:HIS41 4.9 17.2 1.0
H A:LQL401 5.0 18.7 0.8
CA A:HIS164 5.0 10.5 1.0

Chlorine binding site 2 out of 2 in 8acl

Go back to Chlorine Binding Sites List in 8acl
Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Non-Covalent Inhibitor Gc-14


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 Non-Covalent Inhibitor Gc-14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:18.0
occ:0.83
CL1 A:LQL401 0.0 18.0 0.8
C13 A:LQL401 1.7 17.7 0.8
C14 A:LQL401 2.7 15.2 0.8
C12 A:LQL401 2.7 16.1 0.8
HE1 A:MET49 2.8 81.0 1.0
H14 A:LQL401 2.8 18.4 0.8
HB2 A:ASP187 3.0 18.3 1.0
HE2 A:MET49 3.1 81.0 1.0
O A:ASP187 3.1 17.6 1.0
HB2 A:HIS41 3.1 19.9 1.0
HB3 A:HIS41 3.2 19.9 1.0
CL A:LQL401 3.2 17.3 0.8
C A:ASP187 3.3 16.0 1.0
CE A:MET49 3.4 67.5 1.0
HA A:ASP187 3.4 19.9 1.0
H5 A:LQL401 3.4 19.5 0.8
HH A:TYR54 3.5 19.6 1.0
CB A:HIS41 3.5 16.5 1.0
OH A:TYR54 3.6 16.3 1.0
C4 A:LQL401 3.7 16.2 0.8
CA A:ASP187 3.7 16.5 1.0
H6 A:LQL401 3.7 20.4 0.8
CB A:ASP187 3.7 15.2 1.0
HA A:ARG188 3.8 21.2 1.0
C5 A:LQL401 3.8 16.9 0.8
N A:ARG188 3.9 17.0 1.0
HE3 A:MET49 3.9 81.0 1.0
C15 A:LQL401 4.0 14.3 0.8
C11 A:LQL401 4.0 15.2 0.8
CG A:HIS41 4.0 17.7 1.0
HD2 A:HIS41 4.2 19.7 1.0
HB3 A:ASP187 4.2 18.3 1.0
CD2 A:HIS41 4.3 16.4 1.0
CA A:ARG188 4.3 17.6 1.0
H A:ARG188 4.4 20.5 1.0
C10 A:LQL401 4.5 14.0 0.8
SG A:CYS44 4.5 52.1 1.0
C3 A:LQL401 4.5 13.3 0.8
HG A:CYS44 4.8 62.6 1.0
SD A:MET49 4.8 66.7 1.0
HA A:HIS41 4.8 18.5 1.0
H15 A:LQL401 4.8 17.2 0.8
CG A:ASP187 4.8 15.2 1.0
H13 A:LQL401 4.9 18.3 0.8
CA A:HIS41 4.9 15.4 1.0
ND1 A:HIS41 4.9 17.5 1.0
CZ A:TYR54 4.9 14.6 1.0
S A:LQL401 5.0 20.8 0.8
H4 A:LQL401 5.0 16.0 0.8
C A:ARG188 5.0 16.8 1.0

Reference:

S.Gao, K.Sylvester, L.Song, T.Claff, L.Jing, M.Woodson, R.H.Weisse, Y.Cheng, L.Schakel, M.Petry, M.Gutschow, A.C.Schiedel, N.Strater, D.Kang, S.Xu, K.Toth, J.Tavis, A.E.Tollefson, C.E.Muller, X.Liu, P.Zhan. Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives As Non-Covalent Sars-Cov-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem. V. 65 13343 2022.
ISSN: ISSN 0022-2623
PubMed: 36107752
DOI: 10.1021/ACS.JMEDCHEM.2C01146
Page generated: Sun Jul 13 09:04:03 2025

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