Fluorine in PDB 7s5g: PCSK9 in Complex with Compound 19

The structure of PCSK9 in Complex with Compound 19, PDB code: 7s5g was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.51 / 2.04
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.027, 71.027, 153.606, 90, 90, 120
R / Rfree (%)	22.7 / 28.6

The binding sites of Fluorine atom in the PCSK9 in Complex with Compound 19 (pdb code 7s5g). 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 PCSK9 in Complex with Compound 19, PDB code: 7s5g:

Fluorine binding site 1 out of 1 in the PCSK9 in Complex with Compound 19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PCSK9 in Complex with Compound 19 within 5.0Å range: probe atom residue distance (Å) B Occ C:F6 b:24.9 occ:1.00 F C:FTR6 0.0 24.9 1.0 CZ3 C:FTR6 1.4 24.4 1.0 CE3 C:FTR6 2.3 23.7 1.0 CH2 C:FTR6 2.4 24.1 1.0 CG1 B:ILE369 3.1 21.9 1.0 N B:SER381 3.4 19.9 1.0 C B:VAL380 3.5 19.8 1.0 CD2 C:FTR6 3.6 23.5 1.0 CZ2 C:FTR6 3.6 24.0 1.0 CG2 B:ILE369 3.7 21.6 1.0 CB B:ILE369 3.7 20.8 1.0 CA B:VAL380 3.7 18.4 1.0 N B:VAL380 3.8 17.8 1.0 O C:DAL4 3.8 23.2 1.0 O B:VAL380 3.9 20.2 1.0 CA B:ILE369 4.0 19.8 1.0 C B:PHE379 4.0 17.9 1.0 CD1 B:ILE369 4.1 23.2 1.0 CE2 C:FTR6 4.1 23.8 1.0 CA B:SER381 4.1 20.7 1.0 CB B:SER381 4.1 21.6 1.0 O B:PHE379 4.2 17.9 1.0 O C:MPT2 4.2 26.4 1.0 C C:DAL4 4.2 22.9 1.0 CB B:PHE379 4.3 16.0 1.0 N C:PHE5 4.6 22.0 1.0 CG C:3WX10 4.7 25.0 1.0 OG B:SER381 4.7 24.2 1.0 N C:DAL4 4.7 23.9 1.0 CA B:PHE379 4.8 16.7 1.0 CA C:PHE5 4.9 21.2 1.0 CA C:DAL4 4.9 23.5 1.0 N B:GLY370 4.9 18.8 1.0 N B:ILE369 4.9 19.7 1.0 CG C:FTR6 4.9 22.9 1.0 C B:ILE369 5.0 19.3 1.0

T.J.Tucker, M.W.Embrey, C.Alleyne, R.P.Amin, A.Bass, B.Bhatt, E.Bianchi, D.Branca, T.Bueters, N.Buist, S.N.Ha, M.Hafey, H.He, J.Higgins, D.G.Johns, A.D.Kerekes, K.A.Koeplinger, J.T.Kuethe, N.Li, B.Murphy, P.Orth, S.Salowe, A.Shahripour, R.Tracy, W.Wang, C.Wu, Y.Xiong, H.J.Zokian, H.B.Wood, A.Walji. A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34704436
DOI: 10.1021/ACS.JMEDCHEM.1C01599