Chlorine in PDB 8sd4: Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7, PDB code: 8sd4 was solved by R.U.Kadam, X.Zhu, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.06 / 3.11
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	162.855, 162.855, 162.855, 90, 90, 90
R / Rfree (%)	20.6 / 23.3

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7 (pdb code 8sd4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7, PDB code: 8sd4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:109.2 occ:1.00 CL1 A:ZW4401 0.0 109.2 1.0 C13 A:ZW4401 1.7 107.9 1.0 C14 A:ZW4401 2.7 110.2 1.0 C12 A:ZW4401 2.7 106.8 1.0 C11 A:ZW4401 3.1 105.3 1.0 O2 A:ZW4401 3.6 102.8 1.0 CH2 B:TRP21 3.7 89.7 1.0 OG1 B:THR49 3.7 85.5 1.0 N1 A:ZW4401 3.7 105.0 1.0 CG2 B:ILE45 3.7 91.4 1.0 O B:ILE45 4.0 92.0 1.0 C15 A:ZW4401 4.0 113.5 1.0 C17 A:ZW4401 4.0 109.9 1.0 C9 A:ZW4401 4.1 103.8 1.0 C8 A:ZW4401 4.1 103.3 1.0 CA B:ILE45 4.1 89.8 1.0 CG2 B:ILE48 4.2 82.6 1.0 CB B:ILE45 4.3 90.7 1.0 CZ2 B:TRP21 4.3 90.4 1.0 CG1 B:ILE45 4.4 91.5 1.0 CB B:ILE48 4.5 82.5 1.0 C16 A:ZW4401 4.5 111.4 1.0 C B:ILE45 4.5 90.0 1.0 CZ3 B:TRP21 4.6 89.5 1.0 N B:THR49 4.6 81.8 1.0 CB A:THR318 4.7 88.6 1.0 C10 A:ZW4401 4.7 104.2 1.0 C7 A:ZW4401 4.9 104.7 1.0 CB B:THR49 5.0 84.6 1.0 O1 A:ZW4401 5.0 103.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule Fusion Inhibitor Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:113.7 occ:1.00 CL2 A:ZW4401 0.0 113.7 1.0 C17 A:ZW4401 1.7 109.9 1.0 C16 A:ZW4401 2.7 111.4 1.0 C12 A:ZW4401 2.8 106.8 1.0 C11 A:ZW4401 3.0 105.3 1.0 O2 A:ZW4401 3.5 102.8 1.0 N1 A:ZW4401 3.6 105.0 1.0 C9 A:ZW4401 4.0 103.8 1.0 C15 A:ZW4401 4.0 113.5 1.0 OG1 A:THR318 4.0 88.8 1.0 C13 A:ZW4401 4.0 107.9 1.0 O A:SER39 4.0 80.3 1.0 CG2 A:VAL40 4.3 82.7 1.0 CB A:HIS38 4.3 84.1 1.0 C10 A:ZW4401 4.5 104.2 1.0 C14 A:ZW4401 4.5 110.2 1.0 N A:SER39 4.7 80.6 1.0 C A:SER39 4.8 79.5 1.0 CB A:THR318 4.9 88.6 1.0 CD2 A:HIS38 4.9 87.4 1.0 CG A:HIS38 5.0 86.2 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