Fluorine in PDB 5e0i: Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution

The structure of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution, PDB code: 5e0i was solved by C.M.Lukacs, J.Abendroth, K.Klumpp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	152.600, 88.170, 102.250, 90.00, 103.47, 90.00
R / Rfree (%)	21.9 / 25.2

The structure of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution also contains other interesting chemical elements:

Bromine

(Br)

6 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution (pdb code 5e0i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution, PDB code: 5e0i:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:19.6 occ:1.00 F1 A:5J6500 0.0 19.6 1.0 C27 A:5J6500 1.3 19.5 1.0 C26 A:5J6500 2.3 20.2 1.0 C28 A:5J6500 2.4 19.9 1.0 OG1 A:THR33 3.1 18.1 1.0 O A:ASP29 3.4 20.7 1.0 C25 A:5J6500 3.6 20.2 1.0 C29 A:5J6500 3.7 19.2 1.0 CB A:PRO25 3.7 17.7 1.0 C A:ASP29 3.7 20.0 1.0 CG A:PRO25 3.9 17.4 1.0 CB A:ASP29 3.9 20.4 1.0 CB A:THR33 4.0 18.7 1.0 N A:LEU30 4.1 19.6 1.0 C24 A:5J6500 4.1 19.1 1.0 CA A:ASP29 4.4 20.7 1.0 CA A:LEU30 4.4 19.6 1.0 CD2 A:LEU30 4.5 18.8 1.0 CG2 A:THR33 4.7 18.7 1.0 CG A:LEU30 4.9 18.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:19.6 occ:1.00 F1 B:5J6500 0.0 19.6 1.0 C27 B:5J6500 1.4 20.4 1.0 C26 B:5J6500 2.3 20.3 1.0 C28 B:5J6500 2.4 20.7 1.0 OG1 B:THR33 2.9 16.9 1.0 CB C:ARG127 3.3 20.7 1.0 O B:ASP29 3.4 21.9 1.0 C25 B:5J6500 3.6 20.9 1.0 C B:ASP29 3.6 20.8 1.0 C29 B:5J6500 3.7 20.6 1.0 CB B:PRO25 3.8 15.5 1.0 CD C:ARG127 3.8 20.7 1.0 CB B:ASP29 3.8 21.9 1.0 CB B:THR33 3.9 17.9 1.0 CG B:PRO25 3.9 15.0 1.0 N B:LEU30 4.0 19.7 1.0 CG C:ARG127 4.1 20.6 1.0 O C:ARG127 4.1 21.2 1.0 C24 B:5J6500 4.2 21.0 1.0 CA B:LEU30 4.3 19.4 1.0 C C:ARG127 4.3 20.8 1.0 CA B:ASP29 4.4 21.8 1.0 CG2 B:THR33 4.5 18.0 1.0 CA C:ARG127 4.5 20.3 1.0 CD2 B:LEU30 4.6 18.0 1.0 O C:VAL124 4.8 21.9 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:19.9 occ:1.00 F1 C:5J6500 0.0 19.9 1.0 C27 C:5J6500 1.3 18.7 1.0 C28 C:5J6500 2.3 19.2 1.0 C26 C:5J6500 2.3 18.6 1.0 OG1 C:THR33 3.0 19.3 1.0 O C:ASP29 3.4 20.9 1.0 C29 C:5J6500 3.6 19.1 1.0 C25 C:5J6500 3.6 18.7 1.0 CB C:PRO25 3.7 18.1 1.0 C C:ASP29 3.8 20.5 1.0 CB C:ASP29 3.9 21.8 1.0 CG C:PRO25 3.9 17.3 1.0 CB C:THR33 4.0 20.3 1.0 C24 C:5J6500 4.1 18.4 1.0 N C:LEU30 4.2 19.0 1.0 CA C:ASP29 4.5 21.7 1.0 CA C:LEU30 4.5 18.0 1.0 CG2 C:THR33 4.6 20.4 1.0 CD2 C:LEU30 4.6 16.7 1.0 CG C:LEU30 5.0 17.0 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:F500 b:22.2 occ:1.00 F1 D:5J6500 0.0 22.2 1.0 C27 D:5J6500 1.3 20.7 1.0 C26 D:5J6500 2.3 20.0 1.0 C28 D:5J6500 2.4 20.4 1.0 OG1 D:THR33 3.0 18.8 1.0 CB E:ARG127 3.2 20.7 1.0 O D:ASP29 3.3 19.7 1.0 C25 D:5J6500 3.6 20.0 1.0 C29 D:5J6500 3.6 19.9 1.0 C D:ASP29 3.7 19.7 1.0 CB D:PRO25 3.7 19.8 1.0 CB D:ASP29 3.8 20.1 1.0 CG D:PRO25 3.8 19.0 1.0 CD E:ARG127 3.8 21.0 1.0 CB D:THR33 4.0 19.7 1.0 CG E:ARG127 4.1 20.5 1.0 O E:ARG127 4.1 21.4 1.0 C24 D:5J6500 4.1 19.4 1.0 N D:LEU30 4.2 18.4 1.0 C E:ARG127 4.3 21.0 1.0 CA D:ASP29 4.3 20.5 1.0 CA E:ARG127 4.4 20.4 1.0 CA D:LEU30 4.5 17.8 1.0 CG2 D:THR33 4.6 19.8 1.0 O E:VAL124 4.7 20.2 1.0 CD2 D:LEU30 4.7 16.1 1.0 CG D:ASP29 4.9 21.9 1.0 N E:THR128 5.0 20.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ E:F500 b:22.5 occ:1.00 F1 E:5J6500 0.0 22.5 1.0 C27 E:5J6500 1.3 21.1 1.0 C28 E:5J6500 2.3 20.6 1.0 C26 E:5J6500 2.4 21.4 1.0 OG1 E:THR33 3.0 18.6 1.0 O E:ASP29 3.5 21.7 1.0 C29 E:5J6500 3.6 20.2 1.0 C25 E:5J6500 3.6 20.7 1.0 CB E:PRO25 3.7 18.1 1.0 C E:ASP29 3.8 20.4 1.0 CG E:PRO25 4.0 17.7 1.0 CB E:ASP29 4.0 20.9 1.0 CB E:THR33 4.0 19.2 1.0 C24 E:5J6500 4.2 19.9 1.0 N E:LEU30 4.2 19.3 1.0 CA E:LEU30 4.5 19.3 1.0 CA E:ASP29 4.5 21.2 1.0 CG2 E:THR33 4.6 19.1 1.0 CD2 E:LEU30 4.7 19.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Hbv Capsid Y132A Mutant (Vcid 8772) in Complex with NVR10-001E2 at 1.95A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ F:F500 b:20.5 occ:1.00 F1 F:5J6500 0.0 20.5 1.0 C27 F:5J6500 1.4 19.8 1.0 C26 F:5J6500 2.4 20.4 1.0 C28 F:5J6500 2.4 19.4 1.0 OG1 F:THR33 3.2 18.4 1.0 CB A:ARG127 3.2 18.4 1.0 O F:ASP29 3.5 20.3 1.0 CB F:PRO25 3.6 17.6 1.0 C25 F:5J6500 3.7 20.1 1.0 C29 F:5J6500 3.7 18.8 1.0 CD A:ARG127 3.8 18.9 1.0 C F:ASP29 3.8 19.9 1.0 CB F:ASP29 3.8 20.9 1.0 CG F:PRO25 3.9 17.6 1.0 O A:ARG127 4.0 17.6 1.0 CG A:ARG127 4.1 18.7 1.0 CB F:THR33 4.1 19.0 1.0 C24 F:5J6500 4.2 18.9 1.0 C A:ARG127 4.2 18.0 1.0 N F:LEU30 4.3 18.8 1.0 CA A:ARG127 4.4 18.1 1.0 CA F:ASP29 4.4 21.3 1.0 CD2 F:LEU30 4.5 18.1 1.0 CA F:LEU30 4.5 18.3 1.0 O A:VAL124 4.7 18.6 1.0 CG2 F:THR33 4.7 19.3 1.0 N A:THR128 4.9 18.1 1.0 CG F:ASP29 4.9 22.6 1.0

K.Klumpp, A.M.Lam, C.Lukacs, R.Vogel, S.Ren, C.Espiritu, R.Baydo, K.Atkins, J.Abendroth, G.Liao, A.Efimov, G.Hartman, O.A.Flores. High-Resolution Crystal Structure of A Hepatitis B Virus Replication Inhibitor Bound to the Viral Core Protein. Proc.Natl.Acad.Sci.Usa V. 112 15196 2015.
ISSN: ESSN 1091-6490
PubMed: 26598693
DOI: 10.1073/PNAS.1513803112