Fluorine in PDB 7s5h: PCSK9(Deltacrd) in Complex with Cyclic Peptide 35

The structure of PCSK9(Deltacrd) in Complex with Cyclic Peptide 35, PDB code: 7s5h was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.67 / 1.27
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.25, 72.487, 105.112, 90, 90, 90
R / Rfree (%)	20.6 / 20.9

The binding sites of Fluorine atom in the PCSK9(Deltacrd) in Complex with Cyclic Peptide 35 (pdb code 7s5h). 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(Deltacrd) in Complex with Cyclic Peptide 35, PDB code: 7s5h:

Fluorine binding site 1 out of 1 in the PCSK9(Deltacrd) in Complex with Cyclic Peptide 35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PCSK9(Deltacrd) in Complex with Cyclic Peptide 35 within 5.0Å range: probe atom residue distance (Å) B Occ C:F6 b:16.6 occ:1.00 F C:FTR6 0.0 16.6 1.0 CZ3 C:FTR6 1.4 15.7 1.0 CE3 C:FTR6 2.3 14.7 1.0 CH2 C:FTR6 2.4 15.2 1.0 C B:VAL380 3.1 14.4 1.0 N B:SER381 3.1 14.2 1.0 CA B:VAL380 3.3 14.2 1.0 N B:VAL380 3.5 13.3 1.0 O C:DAL4 3.5 16.5 1.0 CG1 B:ILE369 3.6 16.7 1.0 CD2 C:FTR6 3.6 14.1 1.0 CG2 B:ILE369 3.6 16.4 1.0 CZ2 C:FTR6 3.6 15.2 1.0 O B:VAL380 3.7 14.1 1.0 C B:PHE379 3.8 13.8 1.0 CA B:SER381 3.9 12.2 0.5 O B:PHE379 3.9 13.8 1.0 CB B:ILE369 4.0 15.4 1.0 CB B:SER381 4.0 10.7 0.5 C C:DAL4 4.1 16.7 1.0 CE2 C:FTR6 4.1 14.5 1.0 CA B:ILE369 4.2 14.6 1.0 CB B:PHE379 4.3 12.8 1.0 CD1 B:ILE369 4.3 18.1 1.0 CG C:3WX10 4.4 15.8 1.0 OG B:SER381 4.5 10.6 0.5 N C:PHE5 4.5 15.3 1.0 N C:DAL4 4.6 18.5 1.0 CA C:PHE5 4.7 14.9 1.0 CA B:PHE379 4.7 13.1 1.0 CB B:VAL380 4.8 14.9 1.0 CA C:DAL4 4.8 18.3 1.0 CD C:3WX10 4.8 15.3 1.0 N B:GLY370 4.9 13.6 1.0 CG C:FTR6 4.9 14.4 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