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Chlorine in PDB 3zsw: Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design

Protein crystallography data

The structure of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design, PDB code: 3zsw was solved by T.S.Peat, J.Newman, D.I.Rhodes, N.Vandergraaff, G.Le, E.D.Jones, J.A.Smith, J.A.V.Coates, N.Thienthong, O.Dolezal, J.H.Ryan, G.P.Savage, C.L.Francis, J.J.Deadman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.49 / 1.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 70.999, 70.999, 66.602, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design (pdb code 3zsw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design, PDB code: 3zsw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3zsw

Go back to Chlorine Binding Sites List in 3zsw
Chlorine binding site 1 out of 2 in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:67.8
occ:1.00
O A:HOH428 3.4 31.9 1.0
CE1 A:HIS185 3.4 21.8 1.0
NE2 A:HIS185 3.4 22.8 1.0
ND1 A:HIS185 3.8 21.5 1.0
CD2 A:HIS185 3.9 23.9 1.0
O A:HOH435 3.9 35.6 1.0
CG A:HIS185 4.1 19.0 1.0
CA A:GLY197 4.2 18.3 1.0
C B:TRP108 4.3 16.4 1.0
N B:PRO109 4.3 17.8 1.0
O A:ASN184 4.4 15.3 1.0
O B:TRP108 4.5 16.6 1.0
CA B:PRO109 4.5 18.5 1.0
O B:GLY106 4.6 15.2 1.0
CB A:ASN184 4.6 14.0 1.0
C A:ASN184 4.6 15.6 1.0
O B:ALA105 4.7 12.9 1.0
CB B:PRO109 4.7 20.1 1.0
O B:HOH426 4.7 18.3 1.0
CA B:TRP108 4.7 15.3 1.0
CD B:PRO109 4.8 18.0 1.0
N B:TRP108 4.8 14.4 1.0
O B:ARG107 4.8 16.5 1.0
C B:ARG107 4.8 14.9 1.0
CA A:HIS185 4.9 18.2 1.0
N A:HIS185 4.9 15.9 1.0
C A:GLY197 5.0 19.2 1.0
C B:GLY106 5.0 14.5 1.0

Chlorine binding site 2 out of 2 in 3zsw

Go back to Chlorine Binding Sites List in 3zsw
Chlorine binding site 2 out of 2 in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:71.7
occ:1.00
NE2 B:HIS185 3.4 23.0 1.0
CE1 B:HIS185 3.5 21.6 1.0
O B:HOH420 3.6 29.0 1.0
CD2 B:HIS185 3.8 19.7 1.0
ND1 B:HIS185 3.9 25.1 1.0
O B:HOH443 4.0 37.4 1.0
CG B:HIS185 4.1 19.6 1.0
CA B:GLY197 4.2 18.8 1.0
C A:TRP108 4.3 16.2 1.0
O B:ASN184 4.3 15.2 1.0
N A:PRO109 4.4 17.6 1.0
O A:GLY106 4.4 14.4 1.0
O A:TRP108 4.5 16.5 1.0
CB B:ASN184 4.5 14.0 1.0
C B:ASN184 4.6 15.8 1.0
O A:ALA105 4.6 13.4 1.0
CA A:PRO109 4.6 18.4 1.0
N A:TRP108 4.7 14.5 1.0
C A:ARG107 4.7 15.1 1.0
CA A:TRP108 4.7 15.5 1.0
O A:HOH429 4.7 20.4 1.0
O A:ARG107 4.7 16.0 1.0
CD A:PRO109 4.8 17.4 1.0
C A:GLY106 4.8 14.1 1.0
N B:HIS185 4.9 16.4 1.0
CB A:PRO109 4.9 19.3 1.0
CA B:HIS185 4.9 18.5 1.0

Reference:

T.S.Peat, D.I.Rhodes, N.Vandegraaff, G.Le, J.A.Smith, L.J.Clark, E.D.Jones, J.A.V.Coates, N.Thienthong, J.Newman, O.Dolezal, R.Mulder, J.H.Ryan, G.P.Savage, C.L.Francis, J.J.Deadman. Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified By Fragment Screening and Structure Based Design. Plos One V. 7 40147 2012.
ISSN: ESSN 1932-6203
PubMed: 22808106
DOI: 10.1371/JOURNAL.PONE.0040147
Page generated: Fri Jul 11 12:29:44 2025

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