Bromine 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:

Fluorine

(F)

6 atoms

The binding sites of Bromine 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 Bromine atom.
In total 6 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:22.2 occ:1.00 BR1 A:5J6500 0.0 22.2 1.0 C25 A:5J6500 1.9 20.2 1.0 C26 A:5J6500 2.8 20.2 1.0 C24 A:5J6500 2.9 19.1 1.0 C6 A:5J6500 3.2 18.6 1.0 O22 A:5J6500 3.3 18.6 1.0 OG A:SER106 3.4 24.9 1.0 CD1 A:TRP102 3.7 17.1 1.0 CG2 A:ILE105 3.9 21.4 1.0 CB A:ILE105 3.9 20.1 1.0 CD2 A:LEU30 3.9 18.8 1.0 C23 A:5J6500 4.0 19.0 1.0 N5 A:5J6500 4.0 18.0 1.0 C27 A:5J6500 4.1 19.5 1.0 C29 A:5J6500 4.1 19.2 1.0 N A:SER106 4.2 19.7 1.0 NE1 A:TRP102 4.2 17.5 1.0 C7 A:5J6500 4.3 19.0 1.0 O A:TRP102 4.3 14.8 1.0 C20 A:5J6500 4.3 19.2 1.0 CA A:TRP102 4.4 15.0 1.0 CG A:TRP102 4.5 16.5 1.0 C A:ILE105 4.5 20.0 1.0 CA A:SER106 4.6 20.4 1.0 C28 A:5J6500 4.7 19.9 1.0 CB A:SER106 4.7 21.0 1.0 CD1 A:ILE105 4.8 20.7 1.0 CG2 A:THR33 4.8 18.7 1.0 CA A:ILE105 4.8 19.7 1.0 CB A:TRP102 4.9 15.2 1.0 C A:TRP102 4.9 12.9 1.0 CG1 A:ILE105 4.9 20.5 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:21.9 occ:1.00 BR1 B:5J6500 0.0 21.9 1.0 C25 B:5J6500 1.9 20.9 1.0 C26 B:5J6500 2.8 20.3 1.0 C24 B:5J6500 2.9 21.0 1.0 C6 B:5J6500 3.2 20.6 1.0 O22 B:5J6500 3.3 20.2 1.0 OG B:SER106 3.5 23.1 1.0 CD1 B:TRP102 3.7 16.6 1.0 CG2 B:ILE105 3.8 19.9 1.0 CB B:ILE105 3.8 18.6 1.0 CD2 B:LEU30 4.0 18.0 1.0 C23 B:5J6500 4.0 21.2 1.0 N B:SER106 4.1 19.6 1.0 C27 B:5J6500 4.1 20.4 1.0 N5 B:5J6500 4.1 19.4 1.0 NE1 B:TRP102 4.2 17.3 1.0 C29 B:5J6500 4.2 20.6 1.0 C7 B:5J6500 4.3 21.0 1.0 C20 B:5J6500 4.3 21.7 1.0 O B:TRP102 4.4 14.8 1.0 C B:ILE105 4.5 19.5 1.0 CG B:TRP102 4.5 16.3 1.0 CA B:TRP102 4.5 14.6 1.0 CD1 B:ILE105 4.5 17.5 1.0 CA B:SER106 4.6 19.9 1.0 CB B:SER106 4.7 21.5 1.0 C28 B:5J6500 4.7 20.7 1.0 CG1 B:ILE105 4.8 18.2 1.0 CG2 B:THR33 4.8 18.0 1.0 CA B:ILE105 4.8 19.2 1.0 C B:TRP102 5.0 13.3 1.0 CB B:TRP102 5.0 15.1 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:20.6 occ:1.00 BR1 C:5J6500 0.0 20.6 1.0 C25 C:5J6500 1.9 18.7 1.0 C26 C:5J6500 2.8 18.6 1.0 C24 C:5J6500 2.8 18.4 1.0 C6 C:5J6500 3.2 19.9 1.0 O22 C:5J6500 3.3 23.6 1.0 CG2 C:ILE105 3.4 19.7 1.0 OG C:SER106 3.6 22.2 1.0 CB C:ILE105 3.7 18.9 1.0 CD1 C:TRP102 3.7 16.2 1.0 CD2 C:LEU30 4.0 16.7 1.0 N C:SER106 4.1 18.2 1.0 C27 C:5J6500 4.1 18.7 1.0 N5 C:5J6500 4.1 19.0 1.0 C29 C:5J6500 4.1 19.1 1.0 C23 C:5J6500 4.1 25.1 1.0 C7 C:5J6500 4.2 21.0 1.0 NE1 C:TRP102 4.2 15.9 1.0 O C:TRP102 4.2 17.4 1.0 C20 C:5J6500 4.3 22.9 1.0 CA C:TRP102 4.4 16.4 1.0 C C:ILE105 4.4 18.7 1.0 CG C:TRP102 4.5 16.3 1.0 CA C:SER106 4.6 19.5 1.0 CD1 C:ILE105 4.6 19.8 1.0 C28 C:5J6500 4.6 19.2 1.0 CA C:ILE105 4.7 18.7 1.0 CB C:SER106 4.7 20.0 1.0 CG2 C:THR33 4.7 20.4 1.0 CG1 C:ILE105 4.8 19.3 1.0 C C:TRP102 4.8 16.3 1.0 CB C:TRP102 4.9 15.9 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:21.4 occ:1.00 BR1 D:5J6500 0.0 21.4 1.0 C25 D:5J6500 1.9 20.0 1.0 C26 D:5J6500 2.8 20.0 1.0 C24 D:5J6500 2.9 19.4 1.0 C6 D:5J6500 3.2 20.3 1.0 O22 D:5J6500 3.3 20.9 1.0 CG2 D:ILE105 3.5 19.9 1.0 OG D:SER106 3.6 22.8 1.0 CD1 D:TRP102 3.7 16.4 1.0 CB D:ILE105 3.7 19.3 1.0 CD2 D:LEU30 3.9 16.1 1.0 C23 D:5J6500 4.1 23.0 1.0 N5 D:5J6500 4.1 19.9 1.0 C27 D:5J6500 4.1 20.7 1.0 C29 D:5J6500 4.2 19.9 1.0 N D:SER106 4.2 20.1 1.0 NE1 D:TRP102 4.2 16.3 1.0 O D:TRP102 4.2 16.9 1.0 C7 D:5J6500 4.3 20.8 1.0 C20 D:5J6500 4.3 21.9 1.0 CA D:TRP102 4.4 16.4 1.0 CG D:TRP102 4.5 16.4 1.0 C D:ILE105 4.5 20.0 1.0 CD1 D:ILE105 4.6 20.3 1.0 CA D:SER106 4.7 20.8 1.0 C28 D:5J6500 4.7 20.4 1.0 CB D:SER106 4.7 20.8 1.0 CA D:ILE105 4.7 19.2 1.0 C D:TRP102 4.8 16.0 1.0 CG2 D:THR33 4.8 19.8 1.0 CG1 D:ILE105 4.8 19.4 1.0 CB D:TRP102 4.8 16.3 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:21.9 occ:1.00 BR1 E:5J6500 0.0 21.9 1.0 C25 E:5J6500 1.8 20.7 1.0 C26 E:5J6500 2.7 21.4 1.0 C24 E:5J6500 2.8 19.9 1.0 C6 E:5J6500 3.2 20.1 1.0 OG E:SER106 3.3 21.9 1.0 O22 E:5J6500 3.4 19.6 1.0 CD1 E:TRP102 3.6 17.3 1.0 CG2 E:ILE105 3.7 19.8 1.0 CB E:ILE105 3.8 18.8 1.0 CD2 E:LEU30 3.9 19.4 1.0 N E:SER106 4.0 18.6 1.0 C27 E:5J6500 4.1 21.1 1.0 C23 E:5J6500 4.1 20.2 1.0 NE1 E:TRP102 4.1 17.9 1.0 C29 E:5J6500 4.1 20.2 1.0 N5 E:5J6500 4.1 18.9 1.0 O E:TRP102 4.2 17.3 1.0 CA E:TRP102 4.3 16.6 1.0 C7 E:5J6500 4.4 20.0 1.0 CG E:TRP102 4.4 17.1 1.0 C20 E:5J6500 4.4 20.5 1.0 C E:ILE105 4.5 18.3 1.0 CB E:SER106 4.5 20.1 1.0 CA E:SER106 4.5 19.5 1.0 C28 E:5J6500 4.6 20.6 1.0 CD1 E:ILE105 4.7 19.2 1.0 C E:TRP102 4.7 16.6 1.0 CG2 E:THR33 4.8 19.1 1.0 CA E:ILE105 4.8 17.7 1.0 CB E:TRP102 4.8 16.3 1.0 CG1 E:ILE105 4.9 19.1 1.0 CE2 E:TRP102 5.0 17.6 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br500 b:20.8 occ:1.00 BR1 F:5J6500 0.0 20.8 1.0 C25 F:5J6500 1.9 20.1 1.0 C26 F:5J6500 2.8 20.4 1.0 C24 F:5J6500 2.9 18.9 1.0 C6 F:5J6500 3.2 18.3 1.0 CG2 F:ILE105 3.3 17.0 0.5 O22 F:5J6500 3.4 19.2 1.0 OG F:SER106 3.5 19.0 1.0 CB F:ILE105 3.7 16.0 0.5 CD1 F:TRP102 3.7 16.6 1.0 CB F:ILE105 4.0 16.3 0.5 CD2 F:LEU30 4.0 18.1 1.0 NE1 F:TRP102 4.0 16.5 1.0 N F:SER106 4.1 17.7 1.0 N5 F:5J6500 4.1 16.6 1.0 O F:TRP102 4.1 18.1 1.0 C27 F:5J6500 4.2 19.8 1.0 C29 F:5J6500 4.2 18.8 1.0 C23 F:5J6500 4.2 19.9 1.0 CG2 F:ILE105 4.3 17.4 0.5 C7 F:5J6500 4.3 18.4 1.0 CA F:TRP102 4.4 16.4 1.0 C20 F:5J6500 4.4 19.3 1.0 CG F:TRP102 4.4 16.1 1.0 C F:ILE105 4.5 17.3 0.5 C F:ILE105 4.5 17.4 0.5 CA F:SER106 4.6 18.4 1.0 CB F:SER106 4.6 18.1 1.0 C28 F:5J6500 4.7 19.4 1.0 CA F:ILE105 4.7 16.6 0.5 C F:TRP102 4.7 16.1 1.0 CD1 F:ILE105 4.7 15.5 0.5 CG1 F:ILE105 4.7 15.7 0.5 CG2 F:THR33 4.7 19.3 1.0 CA F:ILE105 4.8 16.8 0.5 CB F:TRP102 4.9 15.7 1.0 CE2 F:TRP102 4.9 17.2 1.0 CG1 F:ILE105 4.9 15.9 0.5

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