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Fluorine in PDB 7i15: Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group

Enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group

All present enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group:
3.4.22.69;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i15 was solved by T.Barthel, L.S.Benz, J.Wollenhaupt, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.38 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.98, 99.62, 103.7, 90, 90, 90
R / Rfree (%) 23.9 / 28.2

Other elements in 7i15:

The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group (pdb code 7i15). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i15:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7i15

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Fluorine binding site 1 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.1
occ:0.25
F2 A:SYA402 0.0 54.1 0.2
F2 A:SYA402 0.0 54.1 0.2
C2 A:SYA402 1.3 53.1 0.2
C2 A:SYA402 1.3 53.1 0.2
CE1 A:HIS41 1.5 20.0 0.2
CE1 A:HIS41 1.5 20.0 0.2
NE2 A:HIS41 1.8 20.2 0.2
NE2 A:HIS41 1.8 20.2 0.2
ND1 A:HIS41 2.2 20.2 0.2
ND1 A:HIS41 2.2 20.2 0.2
C1 A:SYA402 2.3 50.8 0.2
C1 A:SYA402 2.3 50.8 0.2
C3 A:SYA402 2.4 51.5 0.2
C3 A:SYA402 2.4 51.5 0.2
O1 A:SYA402 2.6 55.4 0.2
O1 A:SYA402 2.6 55.4 0.2
CD2 A:HIS41 2.7 20.6 0.2
CD2 A:HIS41 2.7 20.6 0.2
O A:SYA402 2.8 51.4 0.2
O A:SYA402 2.8 51.4 0.2
CG A:HIS41 2.8 21.4 0.2
CG A:HIS41 2.8 21.4 0.2
C7 A:SYA402 2.9 54.4 0.2
C7 A:SYA402 2.9 54.4 0.2
ND1 A:HIS41 3.1 35.7 0.2
ND1 A:HIS41 3.1 35.7 0.2
SG A:CYS145 3.3 32.9 0.2
SG A:CYS145 3.3 32.9 0.2
O A:HIS164 3.4 22.1 0.2
O A:HIS164 3.4 22.1 0.2
O A:HIS164 3.4 23.5 0.2
O A:HIS164 3.4 23.5 0.2
SG A:CYS145 3.5 16.2 0.2
SG A:CYS145 3.5 16.2 0.2
CG A:HIS41 3.6 33.5 0.2
CG A:HIS41 3.6 33.5 0.2
C6 A:SYA402 3.6 50.0 0.2
C6 A:SYA402 3.6 50.0 0.2
C4 A:SYA402 3.6 49.9 0.2
C4 A:SYA402 3.6 49.9 0.2
CE1 A:HIS41 3.7 35.4 0.2
CE1 A:HIS41 3.7 35.4 0.2
C A:SYA402 3.7 50.2 0.2
C A:SYA402 3.7 50.2 0.2
CB A:HIS41 3.8 31.0 0.2
CB A:HIS41 3.8 31.0 0.2
C5 A:SYA402 4.1 50.4 0.2
C5 A:SYA402 4.1 50.4 0.2
CB A:HIS41 4.1 22.4 0.2
CB A:HIS41 4.1 22.4 0.2
O2 A:SYA402 4.2 53.0 0.2
O2 A:SYA402 4.2 53.0 0.2
CB A:CYS145 4.3 27.2 0.2
CB A:CYS145 4.3 27.2 0.2
CB A:CYS145 4.3 18.8 0.2
CB A:CYS145 4.3 18.8 0.2
CD2 A:HIS41 4.4 35.9 0.2
CD2 A:HIS41 4.4 35.9 0.2
NE2 A:HIS41 4.4 36.1 0.2
NE2 A:HIS41 4.4 36.1 0.2
C A:HIS164 4.6 22.1 0.2
C A:HIS164 4.6 22.1 0.2
C A:HIS164 4.6 23.3 0.2
C A:HIS164 4.6 23.3 0.2
F A:SYA402 4.7 48.6 0.2
F A:SYA402 4.7 48.6 0.2
CD2 A:LEU27 4.9 26.2 0.2
CD2 A:LEU27 4.9 26.2 0.2

Fluorine binding site 2 out of 12 in 7i15

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Fluorine binding site 2 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.1
occ:0.25
F2 A:SYA402 0.0 54.1 0.2
F2 A:SYA402 0.0 54.1 0.2
C2 A:SYA402 1.3 53.1 0.2
C2 A:SYA402 1.3 53.1 0.2
CE1 A:HIS41 1.5 20.0 0.2
CE1 A:HIS41 1.5 20.0 0.2
NE2 A:HIS41 1.8 20.2 0.2
NE2 A:HIS41 1.8 20.2 0.2
ND1 A:HIS41 2.2 20.2 0.2
ND1 A:HIS41 2.2 20.2 0.2
C1 A:SYA402 2.3 50.8 0.2
C1 A:SYA402 2.3 50.8 0.2
C3 A:SYA402 2.4 51.5 0.2
C3 A:SYA402 2.4 51.5 0.2
O1 A:SYA402 2.6 55.4 0.2
O1 A:SYA402 2.6 55.4 0.2
CD2 A:HIS41 2.7 20.6 0.2
CD2 A:HIS41 2.7 20.6 0.2
O A:SYA402 2.8 51.4 0.2
O A:SYA402 2.8 51.4 0.2
CG A:HIS41 2.8 21.4 0.2
CG A:HIS41 2.8 21.4 0.2
C7 A:SYA402 2.9 54.4 0.2
C7 A:SYA402 2.9 54.4 0.2
ND1 A:HIS41 3.1 35.7 0.2
ND1 A:HIS41 3.1 35.7 0.2
SG A:CYS145 3.3 32.9 0.2
SG A:CYS145 3.3 32.9 0.2
O A:HIS164 3.4 22.1 0.2
O A:HIS164 3.4 22.1 0.2
O A:HIS164 3.4 23.5 0.2
O A:HIS164 3.4 23.5 0.2
SG A:CYS145 3.5 16.2 0.2
SG A:CYS145 3.5 16.2 0.2
CG A:HIS41 3.6 33.5 0.2
CG A:HIS41 3.6 33.5 0.2
C6 A:SYA402 3.6 50.0 0.2
C6 A:SYA402 3.6 50.0 0.2
C4 A:SYA402 3.6 49.9 0.2
C4 A:SYA402 3.6 49.9 0.2
CE1 A:HIS41 3.7 35.4 0.2
CE1 A:HIS41 3.7 35.4 0.2
C A:SYA402 3.7 50.2 0.2
C A:SYA402 3.7 50.2 0.2
CB A:HIS41 3.8 31.0 0.2
CB A:HIS41 3.8 31.0 0.2
C5 A:SYA402 4.1 50.4 0.2
C5 A:SYA402 4.1 50.4 0.2
CB A:HIS41 4.1 22.4 0.2
CB A:HIS41 4.1 22.4 0.2
O2 A:SYA402 4.2 53.0 0.2
O2 A:SYA402 4.2 53.0 0.2
CB A:CYS145 4.3 27.2 0.2
CB A:CYS145 4.3 27.2 0.2
CB A:CYS145 4.3 18.8 0.2
CB A:CYS145 4.3 18.8 0.2
CD2 A:HIS41 4.4 35.9 0.2
CD2 A:HIS41 4.4 35.9 0.2
NE2 A:HIS41 4.4 36.1 0.2
NE2 A:HIS41 4.4 36.1 0.2
C A:HIS164 4.6 22.1 0.2
C A:HIS164 4.6 22.1 0.2
C A:HIS164 4.6 23.3 0.2
C A:HIS164 4.6 23.3 0.2
F A:SYA402 4.7 48.6 0.2
F A:SYA402 4.7 48.6 0.2
CD2 A:LEU27 4.9 26.2 0.2
CD2 A:LEU27 4.9 26.2 0.2

Fluorine binding site 3 out of 12 in 7i15

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Fluorine binding site 3 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.0
occ:0.25
F1 A:SYA402 0.0 51.0 0.2
F1 A:SYA402 0.0 51.0 0.2
C5 A:SYA402 1.3 50.4 0.2
C5 A:SYA402 1.3 50.4 0.2
NE2 A:GLN189 1.7 29.5 0.2
NE2 A:GLN189 1.7 29.5 0.2
C6 A:SYA402 2.4 50.0 0.2
C6 A:SYA402 2.4 50.0 0.2
C4 A:SYA402 2.4 49.9 0.2
C4 A:SYA402 2.4 49.9 0.2
F A:SYA402 2.7 48.6 0.2
F A:SYA402 2.7 48.6 0.2
CD A:GLN189 2.7 28.7 0.2
CD A:GLN189 2.7 28.7 0.2
NE2 A:GLN189 3.1 42.5 0.2
NE2 A:GLN189 3.1 42.5 0.2
CG A:GLN189 3.2 28.1 0.2
CG A:GLN189 3.2 28.1 0.2
CD A:GLN189 3.4 42.9 0.2
CD A:GLN189 3.4 42.9 0.2
C3 A:SYA402 3.6 51.5 0.2
C3 A:SYA402 3.6 51.5 0.2
C1 A:SYA402 3.6 50.8 0.2
C1 A:SYA402 3.6 50.8 0.2
CG A:GLN189 3.7 41.2 0.2
CG A:GLN189 3.7 41.2 0.2
OE1 A:GLN189 3.8 29.4 0.2
OE1 A:GLN189 3.8 29.4 0.2
OE1 A:GLN189 4.0 47.6 0.2
OE1 A:GLN189 4.0 47.6 0.2
C2 A:SYA402 4.1 53.1 0.2
C2 A:SYA402 4.1 53.1 0.2
CE A:MET49 4.5 52.8 0.2
CE A:MET49 4.5 52.8 0.2
CB A:GLN189 4.5 26.5 0.2
CB A:GLN189 4.5 26.5 0.2
NE2 A:HIS41 4.7 36.1 0.2
NE2 A:HIS41 4.7 36.1 0.2
O A:SYA402 4.8 51.4 0.2
O A:SYA402 4.8 51.4 0.2
C7 A:SYA402 4.9 54.4 0.2
C7 A:SYA402 4.9 54.4 0.2
CE1 A:HIS41 4.9 35.4 0.2
CE1 A:HIS41 4.9 35.4 0.2

Fluorine binding site 4 out of 12 in 7i15

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Fluorine binding site 4 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.0
occ:0.25
F1 A:SYA402 0.0 51.0 0.2
F1 A:SYA402 0.0 51.0 0.2
C5 A:SYA402 1.3 50.4 0.2
C5 A:SYA402 1.3 50.4 0.2
NE2 A:GLN189 1.7 29.5 0.2
NE2 A:GLN189 1.7 29.5 0.2
C6 A:SYA402 2.4 50.0 0.2
C6 A:SYA402 2.4 50.0 0.2
C4 A:SYA402 2.4 49.9 0.2
C4 A:SYA402 2.4 49.9 0.2
F A:SYA402 2.7 48.6 0.2
F A:SYA402 2.7 48.6 0.2
CD A:GLN189 2.7 28.7 0.2
CD A:GLN189 2.7 28.7 0.2
NE2 A:GLN189 3.1 42.5 0.2
NE2 A:GLN189 3.1 42.5 0.2
CG A:GLN189 3.2 28.1 0.2
CG A:GLN189 3.2 28.1 0.2
CD A:GLN189 3.4 42.9 0.2
CD A:GLN189 3.4 42.9 0.2
C3 A:SYA402 3.6 51.5 0.2
C3 A:SYA402 3.6 51.5 0.2
C1 A:SYA402 3.6 50.8 0.2
C1 A:SYA402 3.6 50.8 0.2
CG A:GLN189 3.7 41.2 0.2
CG A:GLN189 3.7 41.2 0.2
OE1 A:GLN189 3.8 29.4 0.2
OE1 A:GLN189 3.8 29.4 0.2
OE1 A:GLN189 4.0 47.6 0.2
OE1 A:GLN189 4.0 47.6 0.2
C2 A:SYA402 4.1 53.1 0.2
C2 A:SYA402 4.1 53.1 0.2
CE A:MET49 4.5 52.8 0.2
CE A:MET49 4.5 52.8 0.2
CB A:GLN189 4.5 26.5 0.2
CB A:GLN189 4.5 26.5 0.2
NE2 A:HIS41 4.7 36.1 0.2
NE2 A:HIS41 4.7 36.1 0.2
O A:SYA402 4.8 51.4 0.2
O A:SYA402 4.8 51.4 0.2
C7 A:SYA402 4.9 54.4 0.2
C7 A:SYA402 4.9 54.4 0.2
CE1 A:HIS41 4.9 35.4 0.2
CE1 A:HIS41 4.9 35.4 0.2

Fluorine binding site 5 out of 12 in 7i15

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Fluorine binding site 5 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:48.6
occ:0.25
F A:SYA402 0.0 48.6 0.2
F A:SYA402 0.0 48.6 0.2
C6 A:SYA402 1.3 50.0 0.2
C6 A:SYA402 1.3 50.0 0.2
C1 A:SYA402 2.4 50.8 0.2
C1 A:SYA402 2.4 50.8 0.2
C5 A:SYA402 2.4 50.4 0.2
C5 A:SYA402 2.4 50.4 0.2
F1 A:SYA402 2.7 51.0 0.2
F1 A:SYA402 2.7 51.0 0.2
O A:SYA402 2.8 51.4 0.2
O A:SYA402 2.8 51.4 0.2
C A:SYA402 3.0 50.2 0.2
C A:SYA402 3.0 50.2 0.2
NE2 A:GLN189 3.4 29.5 0.2
NE2 A:GLN189 3.4 29.5 0.2
C2 A:SYA402 3.6 53.1 0.2
C2 A:SYA402 3.6 53.1 0.2
C4 A:SYA402 3.7 49.9 0.2
C4 A:SYA402 3.7 49.9 0.2
C3 A:SYA402 4.2 51.5 0.2
C3 A:SYA402 4.2 51.5 0.2
CD A:GLN189 4.5 28.7 0.2
CD A:GLN189 4.5 28.7 0.2
CE1 A:HIS41 4.5 35.4 0.2
CE1 A:HIS41 4.5 35.4 0.2
F2 A:SYA402 4.7 54.1 0.2
F2 A:SYA402 4.7 54.1 0.2
CE A:MET49 4.7 52.8 0.2
CE A:MET49 4.7 52.8 0.2

Fluorine binding site 6 out of 12 in 7i15

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Fluorine binding site 6 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:48.6
occ:0.25
F A:SYA402 0.0 48.6 0.2
F A:SYA402 0.0 48.6 0.2
C6 A:SYA402 1.3 50.0 0.2
C6 A:SYA402 1.3 50.0 0.2
C1 A:SYA402 2.4 50.8 0.2
C1 A:SYA402 2.4 50.8 0.2
C5 A:SYA402 2.4 50.4 0.2
C5 A:SYA402 2.4 50.4 0.2
F1 A:SYA402 2.7 51.0 0.2
F1 A:SYA402 2.7 51.0 0.2
O A:SYA402 2.8 51.4 0.2
O A:SYA402 2.8 51.4 0.2
C A:SYA402 3.0 50.2 0.2
C A:SYA402 3.0 50.2 0.2
NE2 A:GLN189 3.4 29.5 0.2
NE2 A:GLN189 3.4 29.5 0.2
C2 A:SYA402 3.6 53.1 0.2
C2 A:SYA402 3.6 53.1 0.2
C4 A:SYA402 3.7 49.9 0.2
C4 A:SYA402 3.7 49.9 0.2
C3 A:SYA402 4.2 51.5 0.2
C3 A:SYA402 4.2 51.5 0.2
CD A:GLN189 4.5 28.7 0.2
CD A:GLN189 4.5 28.7 0.2
CE1 A:HIS41 4.5 35.4 0.2
CE1 A:HIS41 4.5 35.4 0.2
F2 A:SYA402 4.7 54.1 0.2
F2 A:SYA402 4.7 54.1 0.2
CE A:MET49 4.7 52.8 0.2
CE A:MET49 4.7 52.8 0.2

Fluorine binding site 7 out of 12 in 7i15

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Fluorine binding site 7 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:32.1
occ:0.25
F2 A:SYA403 0.0 32.1 0.2
F2 A:SYA403 0.0 32.1 0.2
C2 A:SYA403 1.3 33.3 0.2
C2 A:SYA403 1.3 33.3 0.2
C1 A:SYA403 2.3 31.5 0.2
C1 A:SYA403 2.3 31.5 0.2
C3 A:SYA403 2.4 34.4 0.2
C3 A:SYA403 2.4 34.4 0.2
O2 A:SYA403 2.6 41.0 0.2
O2 A:SYA403 2.6 41.0 0.2
O A:SYA403 2.8 31.0 0.2
O A:SYA403 2.8 31.0 0.2
C7 A:SYA403 2.8 37.0 0.2
C7 A:SYA403 2.8 37.0 0.2
C A:SYA403 3.0 30.8 0.2
C A:SYA403 3.0 30.8 0.2
C6 A:SYA403 3.6 31.4 0.2
C6 A:SYA403 3.6 31.4 0.2
C4 A:SYA403 3.6 32.9 0.2
C4 A:SYA403 3.6 32.9 0.2
O1 A:SYA403 3.9 38.6 0.2
O1 A:SYA403 3.9 38.6 0.2
C5 A:SYA403 4.1 31.9 0.2
C5 A:SYA403 4.1 31.9 0.2
CG A:GLU47 4.4 59.5 0.2
CG A:GLU47 4.4 59.5 0.2
CG A:GLU47 4.6 50.6 0.2
CG A:GLU47 4.6 50.6 0.2
F A:SYA403 4.7 33.4 0.2
F A:SYA403 4.7 33.4 0.2

Fluorine binding site 8 out of 12 in 7i15

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Fluorine binding site 8 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:32.1
occ:0.25
F2 A:SYA403 0.0 32.1 0.2
F2 A:SYA403 0.0 32.1 0.2
C2 A:SYA403 1.3 33.3 0.2
C2 A:SYA403 1.3 33.3 0.2
C1 A:SYA403 2.3 31.5 0.2
C1 A:SYA403 2.3 31.5 0.2
C3 A:SYA403 2.4 34.4 0.2
C3 A:SYA403 2.4 34.4 0.2
O2 A:SYA403 2.6 41.0 0.2
O2 A:SYA403 2.6 41.0 0.2
O A:SYA403 2.8 31.0 0.2
O A:SYA403 2.8 31.0 0.2
C7 A:SYA403 2.8 37.0 0.2
C7 A:SYA403 2.8 37.0 0.2
C A:SYA403 3.0 30.8 0.2
C A:SYA403 3.0 30.8 0.2
C6 A:SYA403 3.6 31.4 0.2
C6 A:SYA403 3.6 31.4 0.2
C4 A:SYA403 3.6 32.9 0.2
C4 A:SYA403 3.6 32.9 0.2
O1 A:SYA403 3.9 38.6 0.2
O1 A:SYA403 3.9 38.6 0.2
C5 A:SYA403 4.1 31.9 0.2
C5 A:SYA403 4.1 31.9 0.2
CG A:GLU47 4.4 59.5 0.2
CG A:GLU47 4.4 59.5 0.2
CG A:GLU47 4.6 50.6 0.2
CG A:GLU47 4.6 50.6 0.2
F A:SYA403 4.7 33.4 0.2
F A:SYA403 4.7 33.4 0.2

Fluorine binding site 9 out of 12 in 7i15

Go back to Fluorine Binding Sites List in 7i15
Fluorine binding site 9 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:31.0
occ:0.25
F1 A:SYA403 0.0 31.0 0.2
F1 A:SYA403 0.0 31.0 0.2
C5 A:SYA403 1.3 31.9 0.2
C5 A:SYA403 1.3 31.9 0.2
O A:GLU47 2.3 56.5 0.2
O A:GLU47 2.3 56.5 0.2
C6 A:SYA403 2.3 31.4 0.2
C6 A:SYA403 2.3 31.4 0.2
C4 A:SYA403 2.4 32.9 0.2
C4 A:SYA403 2.4 32.9 0.2
F A:SYA403 2.7 33.4 0.2
F A:SYA403 2.7 33.4 0.2
C A:GLU47 3.2 53.1 0.2
C A:GLU47 3.2 53.1 0.2
CA A:GLU47 3.4 55.0 0.2
CA A:GLU47 3.4 55.0 0.2
N A:MET49 3.4 42.2 0.2
N A:MET49 3.4 42.2 0.2
C1 A:SYA403 3.6 31.5 0.2
C1 A:SYA403 3.6 31.5 0.2
C3 A:SYA403 3.7 34.4 0.2
C3 A:SYA403 3.7 34.4 0.2
N A:LEU50 3.9 38.0 0.2
N A:LEU50 3.9 38.0 0.2
CA A:ASP48 3.9 43.2 0.2
CA A:ASP48 3.9 43.2 0.2
O A:GLU47 4.0 45.9 0.2
O A:GLU47 4.0 45.9 0.2
N A:ASP48 4.0 44.8 0.2
N A:ASP48 4.0 44.8 0.2
CB A:GLU47 4.1 57.3 0.2
CB A:GLU47 4.1 57.3 0.2
C2 A:SYA403 4.1 33.3 0.2
C2 A:SYA403 4.1 33.3 0.2
CB A:LEU50 4.1 36.3 0.2
CB A:LEU50 4.1 36.3 0.2
C A:GLU47 4.1 46.7 0.2
C A:GLU47 4.1 46.7 0.2
C A:ASP48 4.2 41.7 0.2
C A:ASP48 4.2 41.7 0.2
CB A:LEU50 4.2 36.6 0.2
CB A:LEU50 4.2 36.6 0.2
N A:LEU50 4.2 37.5 0.2
N A:LEU50 4.2 37.5 0.2
CD2 A:LEU50 4.3 37.2 0.2
CD2 A:LEU50 4.3 37.2 0.2
N A:MET49 4.3 44.3 0.2
N A:MET49 4.3 44.3 0.2
CA A:MET49 4.3 42.1 0.2
CA A:MET49 4.3 42.1 0.2
O A:SER46 4.3 52.3 0.2
O A:SER46 4.3 52.3 0.2
N A:ASP48 4.4 48.3 0.2
N A:ASP48 4.4 48.3 0.2
CB A:MET49 4.4 44.1 0.2
CB A:MET49 4.4 44.1 0.2
N A:GLU47 4.6 54.3 0.2
N A:GLU47 4.6 54.3 0.2
C A:MET49 4.6 40.6 0.2
C A:MET49 4.6 40.6 0.2
O A:SYA403 4.7 31.0 0.2
O A:SYA403 4.7 31.0 0.2
CA A:LEU50 4.8 36.3 0.2
CA A:LEU50 4.8 36.3 0.2
CG A:LEU50 4.8 37.2 0.2
CG A:LEU50 4.8 37.2 0.2
CG A:GLU47 4.8 59.5 0.2
CG A:GLU47 4.8 59.5 0.2
CA A:LEU50 4.9 36.0 0.2
CA A:LEU50 4.9 36.0 0.2
CB A:MET49 4.9 46.6 0.2
CB A:MET49 4.9 46.6 0.2
C A:SER46 4.9 52.9 0.2
C A:SER46 4.9 52.9 0.2
C7 A:SYA403 5.0 37.0 0.2
C7 A:SYA403 5.0 37.0 0.2

Fluorine binding site 10 out of 12 in 7i15

Go back to Fluorine Binding Sites List in 7i15
Fluorine binding site 10 out of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:31.0
occ:0.25
F1 A:SYA403 0.0 31.0 0.2
F1 A:SYA403 0.0 31.0 0.2
C5 A:SYA403 1.3 31.9 0.2
C5 A:SYA403 1.3 31.9 0.2
O A:GLU47 2.3 56.5 0.2
O A:GLU47 2.3 56.5 0.2
C6 A:SYA403 2.3 31.4 0.2
C6 A:SYA403 2.3 31.4 0.2
C4 A:SYA403 2.4 32.9 0.2
C4 A:SYA403 2.4 32.9 0.2
F A:SYA403 2.7 33.4 0.2
F A:SYA403 2.7 33.4 0.2
C A:GLU47 3.2 53.1 0.2
C A:GLU47 3.2 53.1 0.2
CA A:GLU47 3.4 55.0 0.2
CA A:GLU47 3.4 55.0 0.2
N A:MET49 3.4 42.2 0.2
N A:MET49 3.4 42.2 0.2
C1 A:SYA403 3.6 31.5 0.2
C1 A:SYA403 3.6 31.5 0.2
C3 A:SYA403 3.7 34.4 0.2
C3 A:SYA403 3.7 34.4 0.2
N A:LEU50 3.9 38.0 0.2
N A:LEU50 3.9 38.0 0.2
CA A:ASP48 3.9 43.2 0.2
CA A:ASP48 3.9 43.2 0.2
O A:GLU47 4.0 45.9 0.2
O A:GLU47 4.0 45.9 0.2
N A:ASP48 4.0 44.8 0.2
N A:ASP48 4.0 44.8 0.2
CB A:GLU47 4.1 57.3 0.2
CB A:GLU47 4.1 57.3 0.2
C2 A:SYA403 4.1 33.3 0.2
C2 A:SYA403 4.1 33.3 0.2
CB A:LEU50 4.1 36.3 0.2
CB A:LEU50 4.1 36.3 0.2
C A:GLU47 4.1 46.7 0.2
C A:GLU47 4.1 46.7 0.2
C A:ASP48 4.2 41.7 0.2
C A:ASP48 4.2 41.7 0.2
CB A:LEU50 4.2 36.6 0.2
CB A:LEU50 4.2 36.6 0.2
N A:LEU50 4.2 37.5 0.2
N A:LEU50 4.2 37.5 0.2
CD2 A:LEU50 4.3 37.2 0.2
CD2 A:LEU50 4.3 37.2 0.2
N A:MET49 4.3 44.3 0.2
N A:MET49 4.3 44.3 0.2
CA A:MET49 4.3 42.1 0.2
CA A:MET49 4.3 42.1 0.2
O A:SER46 4.3 52.3 0.2
O A:SER46 4.3 52.3 0.2
N A:ASP48 4.4 48.3 0.2
N A:ASP48 4.4 48.3 0.2
CB A:MET49 4.4 44.1 0.2
CB A:MET49 4.4 44.1 0.2
N A:GLU47 4.6 54.3 0.2
N A:GLU47 4.6 54.3 0.2
C A:MET49 4.6 40.6 0.2
C A:MET49 4.6 40.6 0.2
O A:SYA403 4.7 31.0 0.2
O A:SYA403 4.7 31.0 0.2
CA A:LEU50 4.8 36.3 0.2
CA A:LEU50 4.8 36.3 0.2
CG A:LEU50 4.8 37.2 0.2
CG A:LEU50 4.8 37.2 0.2
CG A:GLU47 4.8 59.5 0.2
CG A:GLU47 4.8 59.5 0.2
CA A:LEU50 4.9 36.0 0.2
CA A:LEU50 4.9 36.0 0.2
CB A:MET49 4.9 46.6 0.2
CB A:MET49 4.9 46.6 0.2
C A:SER46 4.9 52.9 0.2
C A:SER46 4.9 52.9 0.2
C7 A:SYA403 5.0 37.0 0.2
C7 A:SYA403 5.0 37.0 0.2

Reference:

T.Barthel, J.Wollenhaupt, L.S.Benz, P.Reincke, L.Zhang, F.Lennartz, H.Tabermann, U.Mueller, A.Meente, R.Hilgenfeld, M.S.Weiss. Orthorhombic Sars-Cov-2 Main Protease Crystals Provide Higher Success Rate in Fragment Screening To Be Published.
Page generated: Tue Jul 15 20:24:31 2025

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