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Zinc in PDB 7qcg: Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone

Enzymatic activity of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone

All present enzymatic activity of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone:
3.4.19.12;

Protein crystallography data

The structure of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone, PDB code: 7qcg 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) 63.47 / 1.75
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 83.208, 83.208, 134.033, 90, 90, 120
R / Rfree (%) 19 / 19.8

Other elements in 7qcg:

The structure of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone (pdb code 7qcg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone, PDB code: 7qcg:

Zinc binding site 1 out of 1 in 7qcg

Go back to Zinc Binding Sites List in 7qcg
Zinc binding site 1 out of 1 in the Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Sars-Cov-2 Papain-Like Protease Bound to N-(2- Pyrrolidyl)-3,4,5-Trihydroxybenzoylhydrazone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn404

b:75.4
occ:1.00
SG A:CYS189 2.3 86.0 1.0
SG A:CYS192 2.4 116.6 1.0
SG A:CYS224 2.4 83.0 1.0
SG A:CYS226 2.5 92.2 1.0
HB3 A:CYS224 3.0 90.6 1.0
CB A:CYS224 3.2 75.5 1.0
CB A:CYS189 3.3 92.4 1.0
HB3 A:CYS189 3.3 110.9 1.0
HB2 A:CYS189 3.3 110.9 1.0
H A:CYS192 3.4 117.5 1.0
HB A:THR191 3.4 124.7 1.0
H A:CYS226 3.4 110.3 1.0
HB3 A:CYS226 3.5 115.0 1.0
HB2 A:CYS224 3.5 90.6 1.0
HB2 A:CYS192 3.5 118.2 1.0
HB2 A:LYS228 3.6 109.5 1.0
CB A:CYS192 3.6 98.5 1.0
CB A:CYS226 3.6 95.8 1.0
N A:CYS192 3.9 97.9 1.0
N A:CYS226 4.2 91.9 1.0
H A:LYS228 4.3 107.7 1.0
H A:THR191 4.3 118.7 1.0
HG3 A:LYS228 4.3 117.3 1.0
HB2 A:CYS226 4.3 115.0 1.0
HB3 A:CYS192 4.3 118.2 1.0
CB A:THR191 4.4 103.9 1.0
CA A:CYS192 4.4 103.9 1.0
CB A:LYS228 4.5 91.3 1.0
CA A:CYS226 4.5 100.8 1.0
HG22 A:THR225 4.6 123.6 1.0
H A:THR225 4.6 111.3 1.0
CA A:CYS224 4.6 72.5 1.0
CA A:CYS189 4.7 86.2 1.0
HB2 A:ALA230 4.8 87.6 1.0
C A:THR191 4.8 100.1 1.0
N A:THR225 4.8 92.8 1.0
N A:THR191 4.9 98.9 1.0
C A:CYS224 4.9 86.1 1.0
CG A:LYS228 4.9 97.7 1.0
CA A:THR191 4.9 102.5 1.0
HA A:CYS189 5.0 103.4 1.0
H A:GLY227 5.0 115.0 1.0
HG1 A:THR191 5.0 126.4 1.0
HA A:CYS192 5.0 124.7 1.0
N A:LYS228 5.0 89.8 1.0
HD3 A:LYS228 5.0 121.7 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: Sat Apr 8 01:51:29 2023

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