Fluorine in PDB 6xie: PCSK9(Deltacrd) in Complex with Cyclic Peptide 77

The structure of PCSK9(Deltacrd) in Complex with Cyclic Peptide 77, PDB code: 6xie was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.38 / 1.43
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.875, 70.875, 166.304, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 22.1

The binding sites of Fluorine atom in the PCSK9(Deltacrd) in Complex with Cyclic Peptide 77 (pdb code 6xie). 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 77, PDB code: 6xie:

Fluorine binding site 1 out of 1 in the PCSK9(Deltacrd) in Complex with Cyclic Peptide 77


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 77 within 5.0Å range: probe atom residue distance (Å) B Occ I:F6 b:30.2 occ:1.00 F I:FTR6 0.0 30.2 1.0 CZ3 I:FTR6 1.4 30.2 1.0 CE3 I:FTR6 2.3 30.2 1.0 CH2 I:FTR6 2.4 30.3 1.0 C B:VAL380 3.0 24.9 1.0 N B:SER381 3.0 24.7 1.0 CA B:VAL380 3.3 24.6 1.0 O I:DAL4 3.4 30.8 1.0 N B:VAL380 3.4 25.1 1.0 O B:VAL380 3.5 25.0 1.0 CG1 B:ILE369 3.6 27.7 1.0 CD2 I:FTR6 3.6 30.4 1.0 CZ2 I:FTR6 3.6 30.4 1.0 CA B:SER381 3.7 25.7 1.0 C B:PHE379 3.7 26.4 1.0 CG2 B:ILE369 3.8 26.8 1.0 CB B:SER381 3.9 28.1 1.0 O B:PHE379 3.9 26.9 1.0 CB B:ILE369 3.9 26.2 1.0 CA B:ILE369 4.0 24.5 1.0 CE2 I:FTR6 4.1 30.4 1.0 C I:DAL4 4.2 30.9 1.0 CB B:PHE379 4.3 27.0 1.0 CD1 B:ILE369 4.5 29.4 1.0 OG B:SER381 4.6 31.6 1.0 CA B:PHE379 4.7 26.8 1.0 N B:GLY370 4.7 24.1 1.0 N I:DAL4 4.7 32.2 1.0 CB B:VAL380 4.8 24.9 1.0 N I:APD5 4.8 29.7 1.0 CG I:3WX10 4.8 34.1 1.0 CA I:APD5 4.8 29.8 1.0 C B:ILE369 4.9 24.5 1.0 CG I:FTR6 4.9 30.5 1.0 N B:ILE369 5.0 23.5 1.0

C.Alleyne, R.P.Amin, B.Bhatt, E.Bianchi, J.C.Blain, N.Boyer, D.Branca, M.W.Embrey, S.N.Ha, K.Jette, D.G.Johns, A.D.Kerekes, K.A.Koeplinger, D.Laplaca, N.Li, B.Murphy, P.Orth, A.Ricardo, S.Salowe, K.Seyb, A.Shahripour, J.R.Stringer, Y.Sun, R.Tracy, C.Wu, Y.Xiong, H.Youm, H.J.Zokian, T.J.Tucker. Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived From An Mrna Display Screen and Optimized Via Structure-Based Design. J.Med.Chem. V. 63 13796 2020.
ISSN: ISSN 0022-2623
PubMed: 33170686
DOI: 10.1021/ACS.JMEDCHEM.0C01084