Atomistry » Fluorine » PDB 5wex-5xb2 » 5wre
Atomistry »
  Fluorine »
    PDB 5wex-5xb2 »
      5wre »

Fluorine in PDB 5wre: Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)

Protein crystallography data

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01), PDB code: 5wre 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) 33.20 / 1.95
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 65.241, 66.930, 87.071, 68.28, 69.02, 83.62
R / Rfree (%) 20.7 / 23.9

Other elements in 5wre:

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) also contains other interesting chemical elements:

Chlorine (Cl) 9 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) (pdb code 5wre). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01), PDB code: 5wre:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 1 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:28.4
occ:1.00
 F18 A:7TL201 0.0 28.4 1.0
C14 A:7TL201 1.3 26.1 1.0
C13 A:7TL201 2.3 31.8 1.0
C15 A:7TL201 2.4 31.8 1.0
OG1 A:THR33 2.9 32.3 1.0
O A:ASP29 3.1 25.2 1.0
C12 A:7TL201 3.6 24.2 1.0
C A:ASP29 3.6 29.4 1.0
C16 A:7TL201 3.6 33.4 1.0
CB A:ASP29 3.7 24.6 1.0
CB A:PRO25 3.8 30.4 1.0
CB A:THR33 4.0 25.8 1.0
CG A:PRO25 4.0 29.2 1.0
N A:LEU30 4.2 29.8 1.0
C11 A:7TL201 4.2 27.8 1.0
CA A:ASP29 4.2 24.1 1.0
CA A:LEU30 4.4 23.8 1.0
CG2 A:THR33 4.5 24.2 1.0
CD2 A:LEU30 4.8 27.6 1.0
CG A:ASP29 4.9 46.4 1.0

Fluorine binding site 2 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 2 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:36.7
occ:1.00
 F33 A:7TL201 0.0 36.7 1.0
C27 A:7TL201 1.4 38.6 1.0
F34 A:7TL201 2.1 31.8 1.0
C26 A:7TL201 2.4 35.1 1.0
C28 A:7TL201 2.4 42.7 1.0
N25 A:7TL201 3.1 30.5 1.0
C29 A:7TL201 3.4 37.6 1.0
O A:HOH317 3.6 29.4 1.0
N07 A:7TL201 4.1 29.9 1.0
N20 A:7TL201 4.3 28.9 1.0
C24 A:7TL201 4.4 33.1 1.0
C30 A:7TL201 4.5 40.2 1.0
O32 A:7TL201 4.8 36.2 1.0
C19 A:7TL201 4.9 36.8 1.0
C06 A:7TL201 4.9 31.7 1.0
C08 A:7TL201 5.0 36.9 1.0

Fluorine binding site 3 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 3 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.8
occ:1.00
 F34 A:7TL201 0.0 31.8 1.0
C27 A:7TL201 1.4 38.6 1.0
F33 A:7TL201 2.1 36.7 1.0
C26 A:7TL201 2.4 35.1 1.0
C28 A:7TL201 2.4 42.7 1.0
N25 A:7TL201 3.5 30.5 1.0
C29 A:7TL201 3.5 37.6 1.0
C24 A:7TL201 4.7 33.1 1.0
C30 A:7TL201 4.9 40.2 1.0

Fluorine binding site 4 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 4 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:25.8
occ:1.00
 F18 B:7TL201 0.0 25.8 1.0
C14 B:7TL201 1.4 32.8 1.0
C13 B:7TL201 2.3 30.4 1.0
C15 B:7TL201 2.4 32.3 1.0
OG1 B:THR33 3.0 28.8 1.0
CB C:ARG127 3.2 20.2 1.0
O B:ASP29 3.2 22.9 1.0
C B:ASP29 3.6 28.8 1.0
C12 B:7TL201 3.6 22.4 1.0
C16 B:7TL201 3.6 29.8 1.0
CB B:PRO25 3.7 27.9 1.0
CD C:ARG127 3.8 24.6 1.0
CB B:ASP29 3.8 22.1 1.0
CG B:PRO25 3.9 26.9 1.0
O C:ARG127 4.0 34.3 1.0
CG C:ARG127 4.0 22.8 1.0
CB B:THR33 4.1 25.2 1.0
N B:LEU30 4.1 28.5 1.0
C11 B:7TL201 4.2 30.1 1.0
C C:ARG127 4.3 32.1 1.0
CA B:ASP29 4.3 21.7 1.0
CA C:ARG127 4.4 22.6 1.0
CA B:LEU30 4.4 23.1 1.0
CG2 B:THR33 4.6 21.4 1.0
CD2 B:LEU30 4.8 26.6 1.0
CG B:ASP29 4.9 30.3 1.0
O C:VAL124 4.9 29.4 1.0
CG B:LEU30 5.0 22.6 1.0

Fluorine binding site 5 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 5 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:37.1
occ:1.00
 F33 B:7TL201 0.0 37.1 1.0
C27 B:7TL201 1.4 31.4 1.0
F34 B:7TL201 2.1 32.6 1.0
C28 B:7TL201 2.4 30.5 1.0
C26 B:7TL201 2.4 26.4 1.0
N25 B:7TL201 3.1 27.5 1.0
CD C:PRO134 3.1 29.7 1.0
C29 B:7TL201 3.4 29.4 1.0
CB C:ARG133 3.5 33.9 1.0
CG2 C:THR128 3.5 24.7 1.0
OG1 C:THR128 3.6 24.1 1.0
CA C:ARG133 3.6 38.3 1.0
CB C:THR128 3.8 27.4 1.0
O B:HOH319 3.8 30.1 1.0
O C:HOH313 4.0 38.0 1.0
N07 B:7TL201 4.1 31.2 1.0
N C:PRO134 4.2 29.3 1.0
CG C:PRO134 4.2 35.2 1.0
CG C:ARG133 4.2 46.1 1.0
N20 B:7TL201 4.3 27.4 1.0
C24 B:7TL201 4.4 29.2 1.0
C C:ARG133 4.4 30.7 1.0
O C:ALA132 4.5 32.9 1.0
C30 B:7TL201 4.5 31.2 1.0
CD1 C:TRP125 4.6 27.4 1.0
N C:ARG133 4.7 28.1 1.0
C19 B:7TL201 4.8 33.9 1.0
C06 B:7TL201 4.8 31.4 1.0
O31 B:7TL201 4.9 29.8 1.0
C08 B:7TL201 4.9 32.6 1.0
C C:ALA132 5.0 35.7 1.0

Fluorine binding site 6 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 6 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:32.6
occ:1.00
 F34 B:7TL201 0.0 32.6 1.0
C27 B:7TL201 1.3 31.4 1.0
F33 B:7TL201 2.1 37.1 1.0
C26 B:7TL201 2.4 26.4 1.0
C28 B:7TL201 2.4 30.5 1.0
CD1 C:TRP125 2.9 27.4 1.0
CA C:TRP125 3.3 22.1 1.0
C29 B:7TL201 3.4 29.4 1.0
N25 B:7TL201 3.4 27.5 1.0
CD C:PRO134 3.5 29.7 1.0
CB C:TRP125 3.5 21.1 1.0
CG C:TRP125 3.5 26.2 1.0
O C:HOH330 3.9 46.8 1.0
OG1 C:THR128 3.9 24.1 1.0
CB C:ARG133 4.1 33.9 1.0
NE1 C:TRP125 4.1 26.4 1.0
CG C:ARG133 4.2 46.1 1.0
O C:TRP125 4.2 26.6 1.0
N C:TRP125 4.2 23.9 1.0
C C:TRP125 4.3 22.8 1.0
CG C:PRO134 4.3 35.2 1.0
CB C:THR128 4.3 27.4 1.0
N C:PRO134 4.6 29.3 1.0
C24 B:7TL201 4.7 29.2 1.0
O C:VAL124 4.7 29.4 1.0
CA C:ARG133 4.7 38.3 1.0
CG2 C:THR128 4.8 24.7 1.0
C30 B:7TL201 4.8 31.2 1.0
C C:VAL124 4.8 28.8 1.0
CD2 C:TRP125 4.8 31.9 1.0

Fluorine binding site 7 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 7 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:27.6
occ:1.00
 F18 C:7TL201 0.0 27.6 1.0
C14 C:7TL201 1.4 28.5 1.0
C13 C:7TL201 2.3 31.5 1.0
C15 C:7TL201 2.4 31.4 1.0
OG1 C:THR33 3.0 31.9 1.0
O C:ASP29 3.2 25.8 1.0
C C:ASP29 3.6 29.9 1.0
C12 C:7TL201 3.6 23.5 1.0
C16 C:7TL201 3.7 24.7 1.0
CB C:ASP29 3.7 27.1 1.0
CB C:PRO25 3.7 31.0 1.0
CG C:PRO25 4.0 30.8 1.0
N C:LEU30 4.0 30.3 1.0
CB C:THR33 4.1 28.8 1.0
C11 C:7TL201 4.2 24.2 1.0
CA C:ASP29 4.2 26.4 1.0
CA C:LEU30 4.4 29.5 1.0
CG2 C:THR33 4.6 32.7 1.0
CD2 C:LEU30 4.7 32.5 1.0
CG C:ASP29 4.8 33.0 1.0
CG C:LEU30 4.9 30.9 1.0

Fluorine binding site 8 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 8 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:31.1
occ:1.00
 F33 C:7TL201 0.0 31.1 1.0
C27 C:7TL201 1.3 30.6 1.0
F34 C:7TL201 2.1 27.8 1.0
C28 C:7TL201 2.3 33.0 1.0
C26 C:7TL201 2.4 28.0 1.0
N25 C:7TL201 3.5 34.4 1.0
C29 C:7TL201 3.5 32.6 1.0
O C:HOH322 3.7 27.2 1.0
N07 C:7TL201 4.1 27.8 1.0
N20 C:7TL201 4.1 29.8 1.0
C24 C:7TL201 4.5 36.6 1.0
C30 C:7TL201 4.6 37.5 1.0
C19 C:7TL201 4.7 35.4 1.0
C06 C:7TL201 4.8 29.8 1.0
C08 C:7TL201 4.9 33.0 1.0
C21 C:7TL201 4.9 30.8 1.0
O32 C:7TL201 4.9 33.0 1.0

Fluorine binding site 9 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 9 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:27.8
occ:1.00
 F34 C:7TL201 0.0 27.8 1.0
C27 C:7TL201 1.4 30.6 1.0
F33 C:7TL201 2.1 31.1 1.0
C26 C:7TL201 2.4 28.0 1.0
C28 C:7TL201 2.4 33.0 1.0
N25 C:7TL201 3.3 34.4 1.0
C29 C:7TL201 3.3 32.6 1.0
C24 C:7TL201 4.7 36.6 1.0
O C:HOH349 4.7 52.4 1.0
C30 C:7TL201 4.7 37.5 1.0

Fluorine binding site 10 out of 18 in 5wre

Go back to Fluorine Binding Sites List in 5wre
Fluorine binding site 10 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:26.5
occ:1.00
 F18 D:7TL201 0.0 26.5 1.0
C14 D:7TL201 1.3 29.5 1.0
C13 D:7TL201 2.3 28.4 1.0
C15 D:7TL201 2.4 28.4 1.0
OG1 D:THR33 3.0 27.2 0.8
CB E:ARG127 3.2 27.0 1.0
CG2 D:THR33 3.2 27.6 0.1
O D:ASP29 3.3 26.3 1.0
C12 D:7TL201 3.6 19.1 1.0
C16 D:7TL201 3.6 20.0 1.0
CD E:ARG127 3.7 22.9 1.0
C D:ASP29 3.7 25.5 1.0
CB D:PRO25 3.8 25.4 1.0
CB D:ASP29 3.8 27.5 1.0
CG D:PRO25 3.9 27.7 1.0
OG1 D:THR33 3.9 24.8 0.1
O E:ARG127 4.0 33.2 1.0
CG E:ARG127 4.0 24.0 1.0
CB D:THR33 4.1 27.5 0.8
CB D:THR33 4.1 26.7 0.1
N D:LEU30 4.2 27.2 1.0
C11 D:7TL201 4.2 22.3 1.0
C E:ARG127 4.3 32.5 1.0
CA E:ARG127 4.3 26.1 1.0
CA D:ASP29 4.3 25.3 1.0
CA D:LEU30 4.4 28.5 1.0
CD2 D:LEU30 4.6 28.7 1.0
CG2 D:THR33 4.6 22.2 0.8
O E:VAL124 4.8 29.5 1.0
CG D:ASP29 4.9 35.5 1.0
NE E:ARG127 4.9 25.6 1.0
N E:THR128 4.9 30.4 1.0
CG D:LEU30 4.9 31.8 1.0

Reference:

Z.Zhou, T.Hu, X.Zhou, S.Wildum, F.Garcia-Alcalde, Z.H.Xu, D.Wu, Y.Mao, X.Tian, Y.Zhou, F.Shen, Z.Zhang, G.Tang, I.Najera, G.Yang, H.C.Shen, J.A.T.Young, N.Qin. Heteroaryldihydropyrimidine (Hap) and Sulfamoylbenzamide (Sba) Inhibit Hepatitis B Virus Replication By Different Molecular Mechanisms Sci Rep V. 7 42374 2017.
ISSN: ESSN 2045-2322
DOI: 10.1038/SREP42374
Page generated: Thu Aug 1 16:44:02 2024

Last articles

Ca in 3B7E
Ca in 3B90
Ca in 3B8Y
Ca in 3B7Y
Ca in 3B4N
Ca in 3B55
Ca in 3B40
Ca in 3B1U
Ca in 3B3Q
Ca in 3B3D
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy