Fluorine in PDB 8ute: Structure of Sars-COV2 3CLPRO in Complex with Compound 27

All present enzymatic activity of Structure of Sars-COV2 3CLPRO in Complex with Compound 27:
3.4.22.69;

The structure of Structure of Sars-COV2 3CLPRO in Complex with Compound 27, PDB code: 8ute 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)	44.55 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.82, 80.21, 54.11, 90, 116.37, 90
R / Rfree (%)	20.3 / 22.5

The binding sites of Fluorine atom in the Structure of Sars-COV2 3CLPRO in Complex with Compound 27 (pdb code 8ute). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Sars-COV2 3CLPRO in Complex with Compound 27, PDB code: 8ute:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Sars-COV2 3CLPRO in Complex with Compound 27


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 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:21.5 occ:1.00 F1 A:XKQ501 0.0 21.5 1.0 C19 A:XKQ501 1.4 21.8 1.0 F A:XKQ501 2.2 23.1 1.0 C18 A:XKQ501 2.3 20.2 1.0 C20 A:XKQ501 2.4 21.5 1.0 H30 A:XKQ501 2.5 20.2 0.0 H27 A:XKQ501 2.6 20.5 0.0 H32 A:XKQ501 2.6 21.5 0.0 H31 A:XKQ501 2.6 21.5 0.0 C17 A:XKQ501 3.0 20.5 1.0 NE2 A:HIS163 3.0 17.4 1.0 H29 A:XKQ501 3.3 20.2 0.0 H33 A:XKQ501 3.3 21.5 0.0 CB A:GLU166 3.4 18.7 1.0 H28 A:XKQ501 3.5 20.5 0.0 N A:GLU166 3.6 18.0 1.0 C A:MET165 3.7 17.9 0.5 C A:MET165 3.7 18.1 0.5 CE1 A:HIS163 3.8 17.4 1.0 CA A:GLU166 4.0 17.9 1.0 O A:MET165 4.1 17.9 0.5 CA A:MET165 4.1 17.2 0.5 CA A:MET165 4.1 17.6 0.5 CD2 A:HIS163 4.1 16.6 1.0 O A:MET165 4.1 18.1 0.5 CD2 A:HIS172 4.2 18.7 1.0 H26 A:XKQ501 4.2 22.7 0.0 OE2 A:GLU166 4.2 18.9 1.0 CB A:PHE140 4.3 17.9 1.0 C16 A:XKQ501 4.3 21.7 1.0 N2 A:XKQ501 4.4 22.7 1.0 H13 A:XKQ501 4.4 24.1 0.0 O A:XKQ501 4.4 22.9 1.0 O A:PHE140 4.5 19.9 1.0 NE2 A:HIS172 4.6 19.5 1.0 CG A:GLU166 4.6 19.2 1.0 N A:MET165 4.6 16.8 0.5 N A:MET165 4.6 16.6 0.5 OG A:SER144 4.7 20.2 1.0 H4 A:XKQ501 4.8 21.7 0.0 CD A:GLU166 4.8 21.7 1.0 C A:PHE140 4.9 19.0 1.0 ND1 A:HIS163 5.0 15.9 1.0

Fluorine binding site 2 out of 2 in the Structure of Sars-COV2 3CLPRO in Complex with Compound 27


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Sars-COV2 3CLPRO in Complex with Compound 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:23.1 occ:1.00 F A:XKQ501 0.0 23.1 1.0 C19 A:XKQ501 1.3 21.8 1.0 F1 A:XKQ501 2.2 21.5 1.0 C18 A:XKQ501 2.3 20.2 1.0 C20 A:XKQ501 2.4 21.5 1.0 H28 A:XKQ501 2.6 20.5 0.0 H31 A:XKQ501 2.6 21.5 0.0 H29 A:XKQ501 2.7 20.2 0.0 H33 A:XKQ501 2.7 21.5 0.0 C17 A:XKQ501 2.8 20.5 1.0 H27 A:XKQ501 2.9 20.5 0.0 O A:LEU141 2.9 20.8 1.0 C A:LEU141 3.0 21.6 1.0 OG A:SER144 3.2 20.2 1.0 H30 A:XKQ501 3.2 20.2 0.0 H32 A:XKQ501 3.3 21.5 0.0 O A:PHE140 3.5 19.9 1.0 N A:ASN142 3.6 22.4 1.0 C A:PHE140 3.6 19.0 1.0 N A:LEU141 3.7 20.2 1.0 CB A:PHE140 3.7 17.9 1.0 CA A:LEU141 3.7 21.2 1.0 NE2 A:HIS163 3.7 17.4 1.0 CA A:ASN142 4.0 23.1 1.0 CD2 A:HIS163 4.3 16.6 1.0 C16 A:XKQ501 4.3 21.7 1.0 CA A:PHE140 4.3 17.8 1.0 CB A:SER144 4.5 18.6 1.0 H4 A:XKQ501 4.5 21.7 0.0 O4 A:XKQ501 4.7 23.0 1.0 CG A:PHE140 4.8 17.8 1.0 N A:SER144 4.8 20.5 1.0 CE1 A:HIS163 4.9 17.4 1.0 C A:ASN142 4.9 22.9 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