Fluorine 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:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine 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:

Fluorine binding site 1 out of 1 in 7tel

Go back to Fluorine Binding Sites List in 7tel
Fluorine 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 Fluorine with other atoms in the F 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:F401

b:40.4
occ:0.88
 F33 A:I2N401 0.0 40.4 0.9
C32 A:I2N401 1.3 47.1 0.9
C31 A:I2N401 2.3 44.3 0.9
C34 A:I2N401 2.4 49.3 0.9
CE A:MET49 3.0 37.4 1.0
C A:ASP187 3.4 32.0 1.0
CA A:ASP187 3.5 26.9 1.0
C04 A:I2N401 3.5 43.2 0.9
C02 A:I2N401 3.7 50.4 0.9
N A:ARG188 3.7 42.0 1.0
CB A:ASP187 3.7 22.0 1.0
O A:ASP187 3.8 31.6 1.0
CD2 A:HIS41 3.8 26.8 1.0
C03 A:I2N401 4.1 41.7 0.9
CA A:ARG188 4.2 44.4 1.0
C A:ARG188 4.3 48.2 1.0
CB A:MET165 4.3 34.2 1.0
C17 A:I2N401 4.3 39.3 0.9
SD A:MET165 4.4 55.5 1.0
CE A:MET165 4.4 34.9 1.0
SD A:MET49 4.5 51.4 1.0
CG A:HIS41 4.5 35.2 1.0
O A:ARG188 4.6 47.2 1.0
N A:GLN189 4.6 53.2 1.0
NE2 A:HIS41 4.6 26.3 1.0
C05 A:I2N401 4.6 39.0 0.9
N06 A:I2N401 4.7 36.0 0.9
OH A:TYR54 4.8 36.1 1.0
CB A:HIS41 4.8 30.1 1.0
O A:HIS164 4.8 28.6 1.0
O A:VAL186 4.9 32.5 1.0
C07 A:I2N401 4.9 37.9 0.9
N A:ASP187 4.9 26.1 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: Fri Aug 2 13:26:40 2024

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