Chlorine in PDB 7tel: Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide

Enzymatic activity of Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide

All present enzymatic activity of Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide:
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide, PDB code: 7tel was solved by C.M.Goins, S.R.Stauffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.73 / 2.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.289, 53.897, 44.514, 90, 100.76, 90
R / Rfree (%) 19.9 / 26

Other elements in 7tel:

The structure of Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide (pdb code 7tel). 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 Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide, PDB code: 7tel:

Chlorine binding site 1 out of 1 in 7tel

Go back to Chlorine Binding Sites List in 7tel
Chlorine binding site 1 out of 1 in the Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 3CLPRO in Complex with N-(4-(1H-Imidazol-4-Yl)Phenyl)-N-(3- Chloro-5-Fluorobenzyl)-2-(Isoquinolin-4-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:65.4
occ:0.88
 CL01 A:I2N401 0.0 65.4 0.9
C02 A:I2N401 1.8 50.4 0.9
C03 A:I2N401 2.7 41.7 0.9
C34 A:I2N401 2.8 49.3 0.9
SD A:MET165 3.1 55.5 1.0
O A:ARG188 3.3 47.2 1.0
NE2 A:GLN192 3.4 37.3 1.0
O A:THR190 3.7 54.1 1.0
N A:THR190 3.9 52.0 1.0
CA A:GLN189 4.0 51.0 1.0
C04 A:I2N401 4.0 43.2 0.9
C32 A:I2N401 4.1 47.1 0.9
CG A:MET165 4.1 35.9 1.0
CG A:GLN192 4.2 42.7 1.0
CD2 A:LEU167 4.2 30.7 1.0
CD A:GLN192 4.2 40.9 1.0
C A:ARG188 4.3 48.2 1.0
C A:GLN189 4.5 57.2 1.0
C31 A:I2N401 4.6 44.3 0.9
N A:GLN189 4.6 53.2 1.0
O A:GLU166 4.6 35.0 1.0
CB A:MET165 4.6 34.2 1.0
CE A:MET165 4.7 34.9 1.0
C A:THR190 4.7 52.4 1.0
O A:VAL186 4.7 32.5 1.0
CA A:LEU167 4.9 34.5 1.0
CB A:GLN189 4.9 51.2 1.0
CA A:THR190 5.0 49.9 1.0

Reference:

A.Hooper, C.M.Goins, T.Romigh, E.Rico, A.A.Lindsey, N.Wang, J.Macondal, S.R.Stauffer. P1 Subpocket Optimization of A Non-Covalent Non-Canonical Sars-COV2 Inhibitor Based Upon ML300 To Be Published.
Page generated: Tue Apr 4 21:49:08 2023

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