Chlorine in PDB 5w5s: Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)

The structure of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5), PDB code: 5w5s was solved by I.A.Wilson, R.U.Kadam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.54 / 2.28
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	162.897, 162.897, 162.897, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5) (pdb code 5w5s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5), PDB code: 5w5s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)


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 Cyclic Peptide CP141019 (P5) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl7 b:71.2 occ:1.00 CLZ D:ZCL7 0.0 71.2 1.0 CZ D:ZCL7 1.6 54.3 1.0 CE2 D:ZCL7 2.6 55.3 1.0 CE1 D:ZCL7 2.6 52.0 1.0 CLE1 D:ZCL7 3.1 54.8 1.0 C B:GLY20 3.5 45.3 1.0 O B:GLY20 3.5 51.1 1.0 CD1 B:TRP21 3.7 44.0 1.0 CG A:HIS18 3.8 50.6 1.0 CD2 A:HIS18 3.8 50.0 1.0 CD2 D:ZCL7 3.8 55.7 1.0 CA B:GLY20 3.8 47.2 1.0 ND1 A:HIS18 3.8 56.9 1.0 CE1 A:HIS38 3.9 49.3 1.0 N B:TRP21 3.9 47.0 1.0 CD1 D:ZCL7 3.9 52.7 1.0 NE2 A:HIS18 3.9 53.2 1.0 CE1 A:HIS18 3.9 54.5 1.0 N B:GLY20 3.9 55.6 1.0 NE1 B:TRP21 4.1 43.6 1.0 NE2 A:HIS38 4.2 51.5 1.0 CA B:TRP21 4.4 45.0 1.0 CG D:ZCL7 4.4 54.2 1.0 CB A:HIS18 4.4 50.2 1.0 CG B:TRP21 4.4 43.3 1.0 O A:HOH588 4.7 62.5 1.0 C B:ASP19 4.8 51.2 1.0 O B:ILE18 4.9 51.9 1.0 ND1 A:HIS38 4.9 49.3 1.0 CB B:TRP21 5.0 42.0 1.0 CE2 B:TRP21 5.0 44.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)


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 Cyclic Peptide CP141019 (P5) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl7 b:54.8 occ:1.00 CLE1 D:ZCL7 0.0 54.8 1.0 CE1 D:ZCL7 1.6 52.0 1.0 CD1 D:ZCL7 2.6 52.7 1.0 CZ D:ZCL7 2.6 54.3 1.0 CLZ D:ZCL7 3.1 71.2 1.0 CD2 B:TRP21 3.6 42.9 1.0 CE2 B:TRP21 3.6 44.0 1.0 CG B:TRP21 3.6 43.3 1.0 CD1 B:TRP21 3.7 44.0 1.0 NE1 B:TRP21 3.7 43.6 1.0 CG2 B:THR41 3.8 44.8 1.0 CG D:ZCL7 3.9 54.2 1.0 CE2 D:ZCL7 3.9 55.3 1.0 CD1 B:ILE45 3.9 50.8 1.0 CB D:TYR6 4.0 49.3 1.0 N B:TRP21 4.0 47.0 1.0 CD2 D:TYR6 4.2 53.3 1.0 CE3 B:TRP21 4.2 42.0 1.0 CZ2 B:TRP21 4.2 41.4 1.0 CG1 B:ILE45 4.3 43.9 1.0 CB B:TRP21 4.3 42.0 1.0 CD2 D:ZCL7 4.4 55.7 1.0 C B:GLY20 4.4 45.3 1.0 CA B:GLY20 4.5 47.2 1.0 CG D:TYR6 4.6 49.9 1.0 CA B:TRP21 4.6 45.0 1.0 CZ3 B:TRP21 4.7 44.7 1.0 CH2 B:TRP21 4.7 43.1 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:84.6 occ:1.00 O A:HOH612 3.1 55.9 1.0 CG A:GLU276 3.6 65.6 1.0 NE A:ARG53 3.6 56.7 1.0 CA A:GLU276 3.7 56.3 1.0 CB A:GLU276 3.9 55.1 1.0 CD A:ARG53 4.3 44.0 1.0 O A:HIS275 4.4 46.9 1.0 CZ A:ARG53 4.5 49.5 1.0 NH2 A:ARG53 4.5 56.6 1.0 N A:GLU276 4.6 49.8 1.0 C A:GLU276 4.7 53.8 1.0 CD A:GLU276 4.7 80.5 1.0 N A:CYS277 4.8 53.6 1.0 C A:HIS275 4.8 47.0 1.0 CG A:ARG53 4.9 45.8 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:52.8 occ:1.00 OH A:TYR233 2.9 49.5 1.0 NE2 A:HIS184 3.2 48.0 1.0 ND2 A:ASN231 3.3 46.9 1.0 CE1 A:HIS184 3.6 51.8 1.0 CZ A:TYR233 3.8 45.2 1.0 CE1 A:TYR233 3.8 43.8 1.0 CG2 A:ILE182 3.9 46.4 1.0 CB A:ASN231 4.0 50.1 1.0 CB A:ILE182 4.0 48.1 1.0 CG A:ASN231 4.1 45.9 1.0 CD1 A:PHE213 4.1 50.9 1.0 CG1 A:ILE182 4.3 46.4 1.0 CD2 A:HIS184 4.4 47.7 1.0 CB A:PHE213 4.5 45.1 1.0 O A:HOH577 4.5 54.0 1.0 CG A:PHE213 4.8 44.3 1.0 O A:THR214 4.8 63.0 1.0 ND1 A:HIS184 4.9 49.1 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the A/Puerto Rico/8/1934 (H1N1) Influenza Virus Hemagglutinin in Complex with Cyclic Peptide CP141019 (P5) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:55.4 occ:1.00 NE B:ARG153 2.9 68.7 1.0 ND1 B:HIS26 3.0 51.2 1.0 NH2 B:ARG153 3.5 61.7 1.0 O B:GLY33 3.6 46.8 1.0 CZ B:ARG153 3.6 59.0 1.0 CB B:TYR24 3.6 41.6 1.0 CB B:HIS26 3.7 49.6 1.0 N B:HIS26 3.7 48.3 1.0 CG B:HIS26 3.7 49.5 1.0 O B:TYR24 3.8 49.4 1.0 C B:TYR24 3.8 44.6 1.0 CD B:ARG153 3.8 51.5 1.0 CB B:ALA35 3.8 47.3 1.0 N B:ALA35 3.9 47.5 1.0 CE1 B:HIS26 4.0 50.7 1.0 C B:HIS25 4.0 51.0 1.0 CA B:HIS25 4.1 50.7 1.0 N B:HIS25 4.1 45.0 1.0 C B:TYR34 4.3 52.5 1.0 CA B:HIS26 4.3 50.8 1.0 CA B:TYR24 4.4 47.6 1.0 C B:GLY33 4.4 49.7 1.0 CA B:ALA35 4.4 47.0 1.0 CA B:TYR34 4.6 46.1 1.0 O B:ALA35 4.7 55.4 1.0 CG B:TYR24 4.7 44.4 1.0 O B:HIS25 4.7 52.5 1.0 CG B:ARG153 4.8 50.0 1.0 N B:TYR34 4.9 45.5 1.0 NH1 B:ARG153 4.9 64.0 1.0 CD2 B:HIS26 4.9 51.8 1.0

R.U.Kadam, J.Juraszek, B.Brandenburg, C.Buyck, W.B.G.Schepens, B.Kesteleyn, B.Stoops, R.J.Vreeken, J.Vermond, W.Goutier, C.Tang, R.Vogels, R.H.E.Friesen, J.Goudsmit, M.J.P.Van Dongen, I.A.Wilson. Potent Peptidic Fusion Inhibitors of Influenza Virus. Science V. 358 496 2017.
ISSN: ESSN 1095-9203
PubMed: 28971971
DOI: 10.1126/SCIENCE.AAN0516