Atomistry » Bromine » PDB 2xpn-3bnq » 3ao2
Atomistry »
  Bromine »
    PDB 2xpn-3bnq »
      3ao2 »

Bromine in PDB 3ao2: Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase

Protein crystallography data

The structure of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase, PDB code: 3ao2 was solved by J.Wielens, D.K.Chalmers, S.J.Headey, M.W.Parker, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.75 / 1.80
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 49.160, 49.160, 103.120, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 21.7

Other elements in 3ao2:

The structure of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Cadmium (Cd) 4 atoms
Magnesium (Mg) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase (pdb code 3ao2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase, PDB code: 3ao2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 3ao2

Go back to Bromine Binding Sites List in 3ao2
Bromine binding site 1 out of 2 in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:33.7
occ:1.00
BR15 A:AVX1 0.0 33.7 1.0
C4 A:AVX1 1.9 30.0 1.0
C5 A:AVX1 2.8 28.3 1.0
C3 A:AVX1 2.8 29.9 1.0
O9 A:AVX1 3.3 28.9 1.0
O B:GLY106 3.3 13.9 1.0
CE1 A:HIS185 3.5 17.3 1.0
CB A:ASN184 3.7 13.8 1.0
C B:ARG107 3.8 14.7 1.0
ND1 A:HIS185 3.8 16.3 1.0
C B:GLY106 3.9 13.8 1.0
N B:TRP108 3.9 15.6 1.0
NE2 A:HIS185 3.9 17.4 1.0
O B:ARG107 4.0 14.4 1.0
C2 A:AVX1 4.2 31.5 1.0
C6 A:AVX1 4.2 28.3 1.0
N B:ARG107 4.2 13.3 1.0
O A:ASN184 4.2 14.5 1.0
CA B:ARG107 4.2 14.1 1.0
C B:TRP108 4.3 16.2 1.0
CA B:TRP108 4.3 15.9 1.0
CA A:GLY197 4.4 14.9 1.0
C A:ASN184 4.4 14.2 1.0
O B:TRP108 4.4 16.7 1.0
CG A:HIS185 4.4 15.2 1.0
O B:ALA105 4.4 13.3 1.0
CE2 A:TYR83 4.4 13.1 1.0
CD2 A:HIS185 4.5 16.8 1.0
CG A:ASN184 4.7 12.1 1.0
C8 A:AVX1 4.7 23.3 1.0
ND2 A:ASN184 4.7 11.3 1.0
CA A:ASN184 4.7 13.0 1.0
N B:PRO109 4.7 17.6 1.0
C1 A:AVX1 4.7 30.6 1.0
CA B:GLY106 4.8 12.8 1.0
N A:HIS185 4.8 14.8 1.0

Bromine binding site 2 out of 2 in 3ao2

Go back to Bromine Binding Sites List in 3ao2
Bromine binding site 2 out of 2 in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1

b:33.9
occ:1.00
BR15 B:AVX1 0.0 33.9 1.0
C4 B:AVX1 1.9 31.1 1.0
C5 B:AVX1 2.8 29.9 1.0
C3 B:AVX1 2.9 31.3 1.0
O9 B:AVX1 3.2 30.1 1.0
O A:GLY106 3.4 14.1 1.0
CE1 B:HIS185 3.6 17.2 1.0
CB B:ASN184 3.7 13.8 1.0
C A:ARG107 3.8 13.8 1.0
C A:GLY106 3.8 13.8 1.0
ND1 B:HIS185 3.9 17.4 1.0
N A:TRP108 3.9 14.7 1.0
NE2 B:HIS185 3.9 19.2 1.0
O A:ARG107 4.0 14.6 1.0
N A:ARG107 4.1 13.5 1.0
CA A:ARG107 4.2 13.7 1.0
C2 B:AVX1 4.2 32.5 1.0
C6 B:AVX1 4.2 28.8 1.0
C A:TRP108 4.3 15.3 1.0
O B:ASN184 4.3 15.2 1.0
CA A:TRP108 4.3 15.0 1.0
CA B:GLY197 4.4 14.7 1.0
C B:ASN184 4.4 14.2 1.0
O A:TRP108 4.4 15.6 1.0
CG B:HIS185 4.4 16.0 1.0
O A:ALA105 4.5 13.2 1.0
CE2 B:TYR83 4.5 13.6 1.0
CD2 B:HIS185 4.5 17.0 1.0
C8 B:AVX1 4.6 24.7 1.0
CG B:ASN184 4.7 13.8 1.0
ND2 B:ASN184 4.7 10.4 1.0
CA B:ASN184 4.7 13.6 1.0
N A:PRO109 4.7 17.1 1.0
C1 B:AVX1 4.7 31.4 1.0
CA A:GLY106 4.8 13.0 1.0
N B:HIS185 4.8 14.6 1.0

Reference:

J.Wielens, S.J.Headey, J.J.Deadman, D.I.Rhodes, M.W.Parker, D.K.Chalmers, M.J.Scanlon. Fragment-Based Design of Ligands Targeting A Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus 1 Chemmedchem V. 6 258 2011.
ISSN: ISSN 1860-7179
PubMed: 21275048
DOI: 10.1002/CMDC.201000483
Page generated: Sat Dec 12 02:10:31 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy