Fluorine in PDB 8sd2: Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4, PDB code: 8sd2 was solved by R.U.Kadam, X.Y.Zhu, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.58 / 2.81
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	166.638, 166.638, 166.638, 90, 90, 90
R / Rfree (%)	21.7 / 26.1

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4 (pdb code 8sd2). 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 Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4, PDB code: 8sd2:

Fluorine binding site 1 out of 1 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:112.7 occ:1.00 F1 B:FIE201 0.0 112.7 1.0 S1 B:FIE201 1.6 128.2 1.0 O3 B:FIE201 2.6 113.8 1.0 N2 B:FIE201 2.6 115.4 1.0 N3 B:FIE201 2.7 131.3 1.0 C18 B:FIE201 3.0 123.3 1.0 C21 B:FIE201 3.0 123.7 1.0 C15 B:FIE201 3.1 123.2 1.0 C16 B:FIE201 3.7 127.1 1.0 C14 B:FIE201 3.8 119.0 1.0 C20 B:FIE201 3.9 115.5 1.0 C19 B:FIE201 3.9 116.0 1.0 C17 B:FIE201 4.8 126.8 1.0 C13 B:FIE201 4.9 114.3 1.0

S.Kitamura, T.H.Lin, C.D.Lee, A.Takamura, R.U.Kadam, D.Zhang, X.Zhu, L.Dada, E.Nagai, W.Yu, Y.Yao, K.B.Sharpless, I.A.Wilson, D.W.Wolan. Ultrapotent Influenza Hemagglutinin Fusion Inhibitors Developed Through Sufex-Enabled High-Throughput Medicinal Chemistry. Proc.Natl.Acad.Sci.Usa V. 121 77121 2024.
ISSN: ESSN 1091-6490
PubMed: 38753503
DOI: 10.1073/PNAS.2310677121