Fluorine in PDB 8okc: Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac

All present enzymatic activity of Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac:
3.4.22.69;

The structure of Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac, PDB code: 8okc was solved by V.Calderone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.48 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.12, 53.16, 45.27, 90, 102.11, 90
R / Rfree (%)	21.5 / 24.9

The binding sites of Fluorine atom in the Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac (pdb code 8okc). 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-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac, PDB code: 8okc:

Fluorine binding site 1 out of 1 in the Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sars-COV2 NSP5 in Complex with A Gc-376 Based Peptidomimetic Protac within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:188.1 occ:1.00 F53 A:VQN401 0.0 188.1 1.0 C52 A:VQN401 1.4 194.0 1.0 C51 A:VQN401 2.4 195.3 1.0 C34 A:VQN401 2.5 194.0 1.0 N33 A:VQN401 3.0 181.6 1.0 C50 A:VQN401 3.7 203.5 1.0 C35 A:VQN401 3.7 202.7 1.0 C32 A:VQN401 3.8 172.0 1.0 C54 A:VQN401 4.2 175.2 1.0 C36 A:VQN401 4.2 209.7 1.0 C48 A:VQN401 5.0 207.6 1.0

D.Grifagni, E.Lenci, , A.De Santis, A.Orsetti, C.G.Barracchia, F.Tedesco, R.B.Puglielli, F.Lucarelli, A.Lauriola, M.Assfalg, F.Cantini, V.Calderone, D.Guardavaccaro, A.Trabocchi, M.D'onofrio, S.Ciofi-Baffoni. Development of A Gc-376 Based Peptidomimetic Protac As A Degrader of 3‐Chymotrypsin-Like Protease of Sars-Cov‐2 Acs Med.Chem.Lett. 2024.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.3C00498