Chlorine in PDB 8i71: Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)

Protein crystallography data

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam), PDB code: 8i71 was solved by Z.Zhou, Z.H.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.51 / 1.60
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 64.392, 67.565, 86.246, 68.6, 69.81, 83.87
R / Rfree (%) 15.5 / 19.3

Other elements in 8i71:

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) (pdb code 8i71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam), PDB code: 8i71:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8i71

Go back to Chlorine Binding Sites List in 8i71
Chlorine binding site 1 out of 5 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:83.1
occ:1.00
 O A:HOH306 3.2 61.6 1.0
OD1 A:ASP29 4.1 36.3 1.0
OD2 A:ASP29 4.4 34.8 1.0
O A:HOH304 4.6 42.2 1.0
CG A:ASP29 4.6 31.4 1.0

Chlorine binding site 2 out of 5 in 8i71

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Chlorine binding site 2 out of 5 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:69.3
occ:1.00
 O C:HOH363 3.5 49.5 1.0
N C:ASP40 3.6 39.0 1.0
N C:ARG39 3.6 35.2 1.0
OD2 C:ASP40 3.9 50.9 1.0
O C:LEU37 3.9 36.2 1.0
CG C:ASP40 3.9 48.3 1.0
CB C:ASP40 4.1 44.3 1.0
C C:LEU37 4.1 34.6 1.0
N C:TYR38 4.2 33.6 1.0
C C:TYR38 4.2 35.0 1.0
O C:ALA36 4.2 33.5 1.0
CB C:ARG39 4.2 41.6 1.0
O C:HOH320 4.2 60.1 1.0
CA C:ARG39 4.2 37.2 1.0
O C:ALA35 4.3 34.9 1.0
CA C:TYR38 4.4 33.7 1.0
C C:ARG39 4.4 38.4 1.0
CA C:ASP40 4.4 40.8 1.0
OD1 C:ASP40 4.5 50.0 1.0
C C:ALA36 4.8 31.6 1.0
CA C:LEU37 4.8 31.7 1.0

Chlorine binding site 3 out of 5 in 8i71

Go back to Chlorine Binding Sites List in 8i71
Chlorine binding site 3 out of 5 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:70.8
occ:1.00
 O D:HOH384 2.6 52.4 1.0
O E:ARG133 2.8 30.3 1.0
N D:ALA137 3.1 31.4 1.0
CA D:ASN136 3.5 32.2 1.0
O E:HOH335 3.6 44.8 1.0
O D:HOH330 3.7 31.1 1.0
C E:ARG133 3.8 30.1 1.0
C D:ASN136 3.8 31.9 1.0
CB D:ASN136 3.9 35.0 1.0
CB D:ALA137 3.9 29.2 1.0
O E:ALA131 3.9 37.2 1.0
N E:ARG133 4.0 30.4 1.0
OD1 D:ASN136 4.0 37.2 1.0
CA D:ALA137 4.1 30.1 1.0
C E:ALA132 4.2 29.6 1.0
C E:ALA131 4.3 33.6 1.0
CG D:ASN136 4.4 36.4 1.0
O D:PRO135 4.4 34.8 1.0
O E:HOH305 4.4 47.6 1.0
CA E:ARG133 4.5 30.0 1.0
CA E:ALA132 4.6 29.3 1.0
O E:PRO130 4.6 32.6 1.0
N E:ALA132 4.7 31.1 1.0
CD E:PRO135 4.7 32.4 1.0
O E:ALA132 4.7 28.8 1.0
N E:PRO134 4.7 30.3 1.0
N D:ASN136 4.8 32.3 1.0
CA E:PRO134 4.8 30.3 1.0
CH2 D:TRP125 4.9 30.6 1.0

Chlorine binding site 4 out of 5 in 8i71

Go back to Chlorine Binding Sites List in 8i71
Chlorine binding site 4 out of 5 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:68.7
occ:1.00
 O D:HOH378 3.3 54.1 1.0
N D:ASP40 3.3 36.8 1.0
N D:ARG39 3.6 33.9 1.0
CG D:ASP40 3.6 49.3 1.0
OD2 D:ASP40 3.7 51.2 1.0
CB D:ASP40 3.8 45.4 1.0
O D:LEU37 3.9 38.2 1.0
C D:TYR38 4.0 33.4 1.0
C D:LEU37 4.1 37.1 1.0
CA D:ASP40 4.2 40.6 1.0
OD1 D:ASP40 4.2 50.5 1.0
N D:TYR38 4.2 34.6 1.0
CA D:ARG39 4.2 36.4 1.0
C D:ARG39 4.2 37.0 1.0
CA D:TYR38 4.3 34.4 1.0
CB D:ARG39 4.3 40.3 1.0
O D:ALA36 4.5 39.3 1.0
O D:ALA35 4.6 35.2 1.0
O D:TYR38 4.8 32.4 1.0

Chlorine binding site 5 out of 5 in 8i71

Go back to Chlorine Binding Sites List in 8i71
Chlorine binding site 5 out of 5 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Linvencorvir (RG7907), A Hepatitis B Virus (Hbv) Core Protein Allosteric Modulator (Cpam) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:78.8
occ:1.00
 O E:HOH362 3.4 56.0 1.0
OD2 E:ASP40 3.6 55.1 1.0
N E:ASP40 3.7 44.5 1.0
N E:ARG39 3.8 41.6 1.0
CG E:ASP40 3.8 53.1 1.0
O E:LEU37 4.0 46.3 1.0
CB E:ASP40 4.0 50.4 1.0
C E:LEU37 4.2 43.0 1.0
O E:ALA36 4.3 42.1 1.0
C E:TYR38 4.4 40.9 1.0
N E:TYR38 4.4 41.2 1.0
CB E:ARG39 4.5 46.4 1.0
CA E:ASP40 4.5 46.5 1.0
CA E:ARG39 4.5 42.9 1.0
CA E:TYR38 4.5 40.6 1.0
OD1 E:ASP40 4.5 53.2 1.0
C E:ARG39 4.6 42.3 1.0
O E:ALA35 4.6 41.0 1.0
C E:ALA36 5.0 39.3 1.0
CA E:LEU37 5.0 41.0 1.0

Reference:

W.Zhang, L.Guo, H.Liu, G.Wu, H.Shi, M.Zhou, Z.Zhang, B.Kou, T.Hu, Z.Zhou, Z.Xu, X.Zhou, Y.Zhou, X.Tian, G.Yang, J.A.T.Young, H.Qiu, G.Ottaviani, J.Xie, A.V.Mayweg, H.C.Shen, W.Zhu. Discovery of Linvencorvir (RG7907), A Hepatitis B Virus Core Protein Allosteric Modulator, For the Treatment of Chronic Hbv Infection. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36896968
DOI: 10.1021/ACS.JMEDCHEM.3C00173
Page generated: Tue Apr 4 22:58:42 2023

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