Fluorine in PDB 8upw: Structure of Sars-COV2 3CLPRO in Complex with Compound 34

All present enzymatic activity of Structure of Sars-COV2 3CLPRO in Complex with Compound 34:
3.4.22.69;

The structure of Structure of Sars-COV2 3CLPRO in Complex with Compound 34, PDB code: 8upw was solved by H.Krishnamurthy, N.Zhuang, D.Qiang, Y.Wu, D.J.Klein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.88 / 1.44
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.58, 63.38, 105.85, 90, 90, 90
R / Rfree (%)	17.6 / 20.1

The binding sites of Fluorine atom in the Structure of Sars-COV2 3CLPRO in Complex with Compound 34 (pdb code 8upw). 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 Structure of Sars-COV2 3CLPRO in Complex with Compound 34, PDB code: 8upw:

Fluorine binding site 1 out of 1 in the Structure of Sars-COV2 3CLPRO in Complex with Compound 34


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Sars-COV2 3CLPRO in Complex with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:18.1 occ:1.00 F28 A:X8F401 0.0 18.1 1.0 C26 A:X8F401 1.4 18.6 1.0 H26 A:X8F401 2.0 22.2 1.0 C27 A:X8F401 2.4 19.9 1.0 C25 A:X8F401 2.4 19.2 1.0 H24A A:X8F401 2.5 20.7 1.0 H27B A:X8F401 2.6 23.8 1.0 H27C A:X8F401 2.6 23.8 1.0 H25A A:X8F401 2.7 23.0 1.0 NE2 A:HIS163 2.9 14.6 1.0 C24 A:X8F401 2.9 17.3 1.0 H27A A:X8F401 3.3 23.8 1.0 H25B A:X8F401 3.3 23.0 1.0 CB A:GLU166 3.4 17.4 1.0 H24B A:X8F401 3.4 20.7 1.0 H22 A:X8F401 3.5 21.8 1.0 N A:GLU166 3.5 15.7 1.0 C A:MET165 3.6 14.0 0.5 C A:MET165 3.6 14.0 0.5 CE1 A:HIS163 3.7 13.8 1.0 O A:MET165 3.9 14.2 0.5 CD2 A:HIS163 3.9 14.6 1.0 CA A:GLU166 4.0 15.3 1.0 CA A:MET165 4.0 14.0 0.5 O A:MET165 4.1 13.9 0.5 C23 A:X8F401 4.1 16.8 1.0 N22 A:X8F401 4.1 18.2 1.0 CD2 A:HIS172 4.1 14.5 1.0 CA A:MET165 4.2 14.0 0.5 OE1 A:GLU166 4.2 18.2 1.0 CB A:PHE140 4.3 14.8 1.0 H12C A:X8F401 4.5 22.1 1.0 O1 A:X8F401 4.5 16.2 1.0 N A:MET165 4.5 14.1 0.5 N A:MET165 4.5 14.1 0.5 CG A:GLU166 4.6 16.6 1.0 NE2 A:HIS172 4.7 16.3 1.0 CD A:GLU166 4.7 17.7 1.0 H23 A:X8F401 4.7 20.1 1.0 ND1 A:HIS163 4.9 13.4 1.0 OG A:SER144 4.9 15.6 1.0 O A:PHE140 5.0 18.1 1.0

V.W.Shurtleff, M.E.Layton, C.A.Parish, J.J.Perkins, J.D.Schreier, Y.Wang, G.C.Adam, N.Alvarez, S.Bahmanjah, C.M.Bahnck-Teets, C.W.Boyce, C.Burlein, T.D.Cabalu, B.T.Campbell, S.S.Carroll, W.Chang, M.De Lera Ruiz, E.Dolgov, J.F.Fay, N.G.Fox, S.L.Goh, T.J.Hartingh, D.M.Hurzy, M.J.Kelly 3Rd, D.J.Klein, F.M.Klingler, H.Krishnamurthy, S.Kudalkar, T.W.Mayhood, P.M.Mckenna, E.M.Murray, D.Nahas, C.C.Nawrat, S.Park, D.Qian, A.J.Roecker, V.Sharma, W.D.Shipe, J.Su, R.V.Taggart, Q.Truong, Y.Wu, X.Zhou, N.Zhuang, D.S.Perlin, D.B.Olsen, J.A.Howe, J.A.Mccauley. Invention of Mk-7845, A Sars-Cov-2 3CL Protease Inhibitor Employing A Novel Difluorinated Glutamine Mimic. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38365209
DOI: 10.1021/ACS.JMEDCHEM.3C02248