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

Protein crystallography data

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

Chlorine Binding Sites:

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 5w5s

Go back to Chlorine Binding Sites List in 5w5s
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 5w5s

Go back to Chlorine Binding Sites List in 5w5s
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 5w5s

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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 5w5s

Go back to Chlorine Binding Sites List in 5w5s
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 5w5s

Go back to Chlorine Binding Sites List in 5w5s
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

Reference:

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
Page generated: Fri Jul 26 19:13:46 2024

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