Fluorine in PDB 7s76: Hbv Capsid Y132A with Compound 10B at 2.5A Resolution

Protein crystallography data

The structure of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution, PDB code: 7s76 was solved by A.M.Olland, R.K.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.26 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 152.239, 88.306, 103.712, 90, 103.89, 90
R / Rfree (%) 27 / 29.8

Other elements in 7s76:

The structure of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution (pdb code 7s76). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution, PDB code: 7s76:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7s76

Go back to Fluorine Binding Sites List in 7s76
Fluorine binding site 1 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:80.5
occ:1.00
 F A:8EI201 0.0 80.5 1.0
C17 A:8EI201 1.3 72.0 1.0
C16 A:8EI201 2.4 74.9 1.0
C18 A:8EI201 2.4 67.0 1.0
CG2 A:ILE105 2.9 51.9 1.0
CL A:8EI201 3.0 68.8 1.0
CD2 A:LEU30 3.4 55.0 1.0
CB A:ILE105 3.5 49.7 1.0
C15 A:8EI201 3.6 77.3 1.0
CD1 A:ILE105 3.7 48.2 1.0
C19 A:8EI201 3.7 68.2 1.0
CG2 A:THR33 3.8 43.4 1.0
CB A:THR33 4.0 48.1 1.0
CG1 A:ILE105 4.1 48.7 1.0
C14 A:8EI201 4.1 73.5 1.0
OG1 A:THR33 4.4 42.0 1.0
CG A:LEU30 4.7 60.1 1.0
O A:LEU30 4.7 58.6 1.0
CA A:LEU30 4.8 68.8 1.0
CA A:ILE105 4.9 55.7 1.0
CA A:TRP102 5.0 47.7 1.0
CD1 A:TRP102 5.0 50.4 1.0

Fluorine binding site 2 out of 6 in 7s76

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Fluorine binding site 2 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:77.5
occ:1.00
 F B:8EI201 0.0 77.5 1.0
C17 B:8EI201 1.3 67.5 1.0
C16 B:8EI201 2.4 66.9 1.0
C18 B:8EI201 2.4 67.9 1.0
CG2 B:ILE105 3.0 48.1 1.0
CL B:8EI201 3.1 80.6 1.0
CD2 B:LEU30 3.2 48.7 1.0
CB B:ILE105 3.5 46.9 1.0
CD1 B:ILE105 3.5 45.8 1.0
C15 B:8EI201 3.6 68.3 1.0
C19 B:8EI201 3.7 63.2 1.0
CG2 B:THR33 4.0 41.0 1.0
CG1 B:ILE105 4.0 44.1 1.0
C14 B:8EI201 4.1 66.6 1.0
CB B:THR33 4.2 44.6 1.0
OG1 B:THR33 4.5 36.6 1.0
CG B:LEU30 4.5 52.1 1.0
CA B:LEU30 4.7 59.6 1.0
O B:LEU30 4.7 55.2 1.0
CA B:TRP102 4.7 51.4 1.0
CD1 B:TRP102 4.9 51.1 1.0
CA B:ILE105 4.9 53.7 1.0
CB B:LEU30 4.9 58.6 1.0
O B:TRP102 5.0 52.2 1.0

Fluorine binding site 3 out of 6 in 7s76

Go back to Fluorine Binding Sites List in 7s76
Fluorine binding site 3 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:72.3
occ:1.00
 F C:8EI201 0.0 72.3 1.0
C17 C:8EI201 1.3 68.1 1.0
C18 C:8EI201 2.4 68.8 1.0
C16 C:8EI201 2.4 67.7 1.0
CL C:8EI201 2.9 68.1 1.0
CG2 C:ILE105 3.0 55.0 1.0
CD2 C:LEU30 3.3 57.8 1.0
CD1 C:ILE105 3.4 55.9 1.0
CB C:ILE105 3.5 50.9 1.0
CG2 C:THR33 3.6 44.1 1.0
C19 C:8EI201 3.6 73.1 1.0
C15 C:8EI201 3.7 71.6 1.0
CB C:THR33 3.9 47.6 1.0
CG1 C:ILE105 4.0 52.5 1.0
C14 C:8EI201 4.1 79.0 1.0
OG1 C:THR33 4.2 40.6 1.0
O C:LEU30 4.5 59.8 1.0
CG C:LEU30 4.6 60.0 1.0
CA C:LEU30 4.6 63.9 1.0
CB C:LEU30 4.9 62.1 1.0
CA C:ILE105 4.9 53.1 1.0

Fluorine binding site 4 out of 6 in 7s76

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Fluorine binding site 4 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:74.8
occ:1.00
 F D:8EI201 0.0 74.8 1.0
C17 D:8EI201 1.3 71.5 1.0
C16 D:8EI201 2.4 75.1 1.0
C18 D:8EI201 2.4 74.5 1.0
CG2 D:ILE105 2.9 50.8 1.0
CL D:8EI201 3.1 83.3 1.0
CD2 D:LEU30 3.3 53.4 1.0
CB D:ILE105 3.4 50.9 1.0
CD1 D:ILE105 3.6 50.4 1.0
C15 D:8EI201 3.6 76.3 1.0
C19 D:8EI201 3.7 75.0 1.0
CG2 D:THR33 3.8 44.9 1.0
CB D:THR33 4.0 50.4 1.0
CG1 D:ILE105 4.0 51.0 1.0
C14 D:8EI201 4.1 75.8 1.0
OG1 D:THR33 4.4 39.8 1.0
CG D:LEU30 4.6 53.4 1.0
O D:LEU30 4.7 54.9 1.0
CA D:LEU30 4.8 60.5 1.0
CA D:ILE105 4.8 56.7 1.0
CA D:TRP102 4.9 45.0 1.0
CD1 D:TRP102 5.0 45.7 1.0

Fluorine binding site 5 out of 6 in 7s76

Go back to Fluorine Binding Sites List in 7s76
Fluorine binding site 5 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F201

b:89.6
occ:1.00
 F E:8EI201 0.0 89.6 1.0
C17 E:8EI201 1.3 70.6 1.0
C18 E:8EI201 2.4 68.9 1.0
C16 E:8EI201 2.4 71.5 1.0
CL E:8EI201 2.9 76.8 1.0
CG2 E:ILE105 3.1 45.0 1.0
CD2 E:LEU30 3.2 48.6 1.0
CD1 E:ILE105 3.6 44.5 1.0
C19 E:8EI201 3.6 72.6 1.0
C15 E:8EI201 3.6 74.9 1.0
CB E:ILE105 3.7 42.9 1.0
CG2 E:THR33 3.7 36.3 1.0
CB E:THR33 3.8 38.2 1.0
C14 E:8EI201 4.1 77.5 1.0
CG1 E:ILE105 4.1 44.2 1.0
OG1 E:THR33 4.2 30.4 1.0
CG E:LEU30 4.5 55.5 1.0
CA E:LEU30 4.5 63.8 1.0
O E:LEU30 4.5 61.4 1.0
CB E:LEU30 4.8 62.7 1.0

Fluorine binding site 6 out of 6 in 7s76

Go back to Fluorine Binding Sites List in 7s76
Fluorine binding site 6 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F201

b:74.4
occ:1.00
 F F:8EI201 0.0 74.4 1.0
C17 F:8EI201 1.3 66.9 1.0
C16 F:8EI201 2.4 67.4 1.0
C18 F:8EI201 2.4 69.9 1.0
CL F:8EI201 3.0 76.4 1.0
CG2 F:ILE105 3.0 52.7 1.0
CD2 F:LEU30 3.4 53.1 1.0
CD1 F:ILE105 3.6 52.8 1.0
CB F:ILE105 3.6 50.6 1.0
C15 F:8EI201 3.7 71.4 1.0
CG2 F:THR33 3.7 39.6 1.0
C19 F:8EI201 3.7 72.5 1.0
CB F:THR33 3.9 43.4 1.0
CG1 F:ILE105 4.1 52.6 1.0
C14 F:8EI201 4.2 73.5 1.0
OG1 F:THR33 4.2 34.9 1.0
CG F:LEU30 4.6 57.3 1.0
O F:LEU30 4.6 62.5 1.0
CA F:LEU30 4.7 62.1 1.0

Reference:

A.G.Cole, S.G.Kultgen, N.Mani, A.Ardzinski, K.Y.Fan, E.P.Thi, B.D.Dorsey, K.Stever, T.Chiu, S.Tang, O.Daly, J.R.Phelps, T.Harasym, A.Olland, R.K.Suto, M.J.Sofia. The Identification of Highly Efficacious Functionalised Tetrahydrocyclopenta[ C ]Pyrroles As Inhibitors of Hbv Viral Replication Through Modulation of Hbv Capsid Assembly. Rsc Med Chem V. 13 343 2022.
ISSN: ESSN 2632-8682
PubMed: 35434625
DOI: 10.1039/D1MD00318F
Page generated: Fri Aug 2 12:49:46 2024

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