Chlorine in PDB 6wcr: Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule F0045(S)

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Small Molecule F0045(S), PDB code: 6wcr was solved by R.U.Kadam, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.02 / 2.68
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	160.096, 160.096, 160.096, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.6

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 F0045(S) (pdb code 6wcr). 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 F0045(S), PDB code: 6wcr:
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 F0045(S)


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 F0045(S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:54.5 occ:1.00 CL08 B:TU7203 0.0 54.5 1.0 C02 B:TU7203 1.8 32.8 1.0 C01 B:TU7203 2.7 36.0 1.0 C03 B:TU7203 2.8 37.2 1.0 CG1 B:VAL52 3.8 38.8 1.0 CB B:VAL52 3.9 43.2 1.0 C06 B:TU7203 4.0 38.5 1.0 C04 B:TU7203 4.0 40.8 1.0 CG2 B:VAL52 4.3 41.1 1.0 CG2 B:THR49 4.4 36.3 1.0 O B:HOH315 4.4 57.7 1.0 CA B:THR49 4.5 43.5 1.0 C05 B:TU7203 4.6 39.4 1.0 CG2 A:VAL40 4.7 44.0 1.0 OG1 B:THR49 4.7 47.8 1.0 CB B:THR49 4.8 44.1 1.0 O B:THR49 4.9 45.2 1.0 OD1 B:ASN53 4.9 49.2 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 F0045(S)


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 F0045(S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:50.8 occ:1.00 CL12 B:TU7203 0.0 50.8 1.0 C06 B:TU7203 1.8 38.5 1.0 C01 B:TU7203 2.8 36.0 1.0 C05 B:TU7203 2.8 39.4 1.0 C11 B:TU7203 3.0 46.7 1.0 CH2 B:TRP21 3.4 44.4 1.0 N13 B:TU7203 3.4 46.0 1.0 C20 B:TU7203 3.6 40.2 1.0 O25 B:TU7203 3.7 49.0 1.0 OG1 B:THR49 3.8 47.8 1.0 O B:ILE45 3.9 49.1 1.0 CG2 B:ILE45 4.0 43.7 1.0 CA B:ILE45 4.0 46.1 1.0 C02 B:TU7203 4.0 32.8 1.0 C04 B:TU7203 4.0 40.8 1.0 CZ2 B:TRP21 4.1 46.2 1.0 CG1 B:ILE45 4.2 42.9 1.0 CB B:ILE45 4.3 51.2 1.0 CG2 B:ILE48 4.3 44.9 1.0 CB B:ILE48 4.3 49.5 1.0 CZ3 B:TRP21 4.3 42.8 1.0 C19 B:TU7203 4.3 38.2 1.0 C B:ILE45 4.4 49.4 1.0 C14 B:TU7203 4.5 43.6 1.0 N B:THR49 4.5 44.8 1.0 C03 B:TU7203 4.6 37.2 1.0 CB A:THR318 4.7 45.4 1.0 C B:ILE48 4.9 44.3 1.0 C15 B:TU7203 4.9 48.8 1.0 CB B:THR49 5.0 44.1 1.0

Y.Yao, R.U.Kadam, C.D.Lee, J.L.Woehl, N.C.Wu, X.Zhu, S.Kitamura, I.A.Wilson, D.W.Wolan. An Influenza A Hemagglutinin Small-Molecule Fusion Inhibitor Identified By A New High-Throughput Fluorescence Polarization Screen. Proc.Natl.Acad.Sci.Usa V. 117 18431 2020.
ISSN: ESSN 1091-6490
PubMed: 32690700
DOI: 10.1073/PNAS.2006893117