Chlorine in PDB 7qci: Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone

Enzymatic activity of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone

All present enzymatic activity of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone:
3.4.19.12;

Protein crystallography data

The structure of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone, PDB code: 7qci was solved by W.Ewert, S.Gunther, P.Reinke, S.Falke, J.Lieske, F.Miglioli, M.Carcelli, V.Srinivasan, C.Betzel, H.Han, K.Lorenzen, C.Guenther, S.Niebling, M.Garcia-Alai, W.Hinrichs, D.Rogolino, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.80 / 1.76
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 83.366, 83.366, 133.887, 90, 90, 120
R / Rfree (%) 19.2 / 21.5

Other elements in 7qci:

The structure of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone (pdb code 7qci). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone, PDB code: 7qci:

Chlorine binding site 1 out of 1 in 7qci

Go back to Chlorine Binding Sites List in 7qci
Chlorine binding site 1 out of 1 in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(3,4- Dihydroxybenzylidene)-Thiosemicarbazone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:36.2
occ:1.00
 H A:PHE127 2.4 39.1 1.0
HZ2 A:LYS126 2.8 82.0 1.0
HZ3 A:LYS126 3.0 82.0 1.0
HG2 A:LYS126 3.0 95.3 1.0
HA A:GLN133 3.0 37.7 1.0
HA A:LYS126 3.1 51.5 1.0
O A:HOH611 3.1 42.3 1.0
HD1 A:PHE127 3.1 36.5 1.0
HG2 A:GLN133 3.1 43.1 1.0
HB2 A:PHE127 3.2 34.4 1.0
O A:HOH545 3.2 40.4 1.0
N A:PHE127 3.2 32.6 1.0
HD2 A:TYR136 3.2 42.7 1.0
NZ A:LYS126 3.3 68.3 1.0
HD3 A:LYS126 3.8 101.3 1.0
HZ1 A:LYS126 3.9 82.0 1.0
CG A:LYS126 3.9 79.4 1.0
CD1 A:PHE127 3.9 30.4 1.0
CA A:LYS126 3.9 42.9 1.0
CB A:PHE127 3.9 28.7 1.0
CA A:GLN133 4.0 31.4 1.0
CG A:GLN133 4.0 36.0 1.0
C A:LYS126 4.1 34.7 1.0
CA A:PHE127 4.1 30.4 1.0
CD2 A:TYR136 4.2 35.5 1.0
HB3 A:TYR136 4.2 35.5 1.0
CD A:LYS126 4.2 84.4 1.0
HB3 A:GLN133 4.2 41.1 1.0
CB A:GLN133 4.3 34.2 1.0
HG3 A:GLN133 4.3 43.1 1.0
O A:PHE127 4.3 33.2 1.0
CE A:LYS126 4.3 84.4 1.0
CG A:PHE127 4.4 29.2 1.0
CB A:LYS126 4.5 54.9 1.0
O A:LEU125 4.6 40.0 1.0
HG3 A:LYS126 4.6 95.3 1.0
O A:GLN133 4.7 32.9 1.0
HE2 A:TYR136 4.7 52.1 1.0
C A:PHE127 4.7 36.4 1.0
HB3 A:PHE127 4.7 34.4 1.0
N A:GLN133 4.8 26.9 1.0
HH21 A:ARG140 4.8 85.3 1.0
C A:GLN133 4.8 32.8 1.0
HE3 A:LYS126 4.9 101.2 1.0
CE2 A:TYR136 4.9 43.5 1.0
O A:HOH734 4.9 58.8 1.0
CB A:TYR136 4.9 29.6 1.0
HA A:PHE127 5.0 36.4 1.0
HE21 A:GLN133 5.0 51.0 1.0
CE1 A:PHE127 5.0 28.3 1.0

Reference:

W.Ewert, S.Gunther, F.Miglioli, S.Falke, P.Y.A.Reinke, S.Niebling, C.Gunther, H.Han, V.Srinivasan, H.Brognaro, J.Lieske, K.Lorenzen, M.M.Garcia-Alai, C.Betzel, M.Carcelli, W.Hinrichs, D.Rogolino, A.Meents. Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of Sars-Cov-2 Papain-Like Protease. Front Chem V. 10 32431 2022.
ISSN: ESSN 2296-2646
PubMed: 35480391
DOI: 10.3389/FCHEM.2022.832431
Page generated: Tue Jul 30 03:11:29 2024

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