Fluorine in PDB 7s4b: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963:
3.4.22.69;

Protein crystallography data

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963, PDB code: 7s4b was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.05 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 45.373, 54.407, 114.284, 90, 101, 90
R / Rfree (%) 17.2 / 21

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963 (pdb code 7s4b). 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 Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963, PDB code: 7s4b:

Fluorine binding site 1 out of 1 in 7s4b

Go back to Fluorine Binding Sites List in 7s4b
Fluorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724963 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:38.9
occ:1.00
 F22 A:87H401 0.0 38.9 1.0
C5 A:87H401 1.3 36.2 1.0
C4 A:87H401 2.3 30.0 1.0
C7 A:87H401 2.4 34.9 1.0
CB A:ASP187 3.2 23.0 1.0
CA A:ASP187 3.3 24.8 1.0
ND1 A:HIS41 3.5 31.3 1.0
C1 A:87H401 3.6 29.8 1.0
C19 A:87H401 3.6 34.5 1.0
C A:ASP187 3.6 26.2 1.0
CB A:MET165 3.9 29.8 1.0
CE A:MET49 3.9 34.6 1.0
CE1 A:HIS41 3.9 31.6 1.0
O A:ASP187 4.0 30.2 1.0
O A:HIS164 4.1 26.0 1.0
N A:ARG188 4.1 27.1 1.0
SD A:MET165 4.1 39.7 1.0
C20 A:87H401 4.1 33.4 1.0
CG A:HIS41 4.3 30.7 1.0
CE A:MET165 4.3 28.0 1.0
O A:HOH532 4.3 24.2 1.0
CG A:MET165 4.5 29.1 1.0
CG A:ASP187 4.6 28.6 1.0
C A:HIS164 4.6 25.5 1.0
CB A:HIS164 4.7 22.0 1.0
N A:ASP187 4.7 22.3 1.0
CB A:HIS41 4.7 25.0 1.0
OH A:TYR54 4.8 27.1 1.0
NE2 A:HIS41 4.8 29.5 1.0
C2 A:87H401 4.9 39.9 1.0
CA A:MET165 4.9 26.5 1.0
CD2 A:HIS41 5.0 30.9 1.0

Reference:

J.Glaser, A.Sedova, S.Galanie, D.W.Kneller, L.Coates, A.Kovalevsky, J.C.Smith, M.Head. Non-Covalent Hit Expansion of Sars-Cov-2 Main Protease Inhibitors To Be Published.
Page generated: Fri Aug 2 12:48:51 2024

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