Atomistry » Arsenic » PDB 4mwd-4uha » 4o55
Atomistry »
  Arsenic »
    PDB 4mwd-4uha »
      4o55 »

Arsenic in PDB 4o55: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid

Protein crystallography data

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o55 was solved by L.Feng, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 62.12 / 2.24
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.730, 71.730, 65.943, 90.00, 90.00, 120.00
R / Rfree (%) 17.5 / 25.9

Other elements in 4o55:

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid (pdb code 4o55). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o55:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4o55

Go back to Arsenic Binding Sites List in 4o55
Arsenic binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As65

b:56.6
occ:1.00
AS A:CAF65 0.0 56.6 1.0
O1 A:CAF65 1.8 53.0 1.0
CE1 A:CAF65 2.0 56.9 1.0
SG A:CAF65 2.2 51.8 1.0
CB A:CAF65 3.1 46.4 1.0
ND2 A:ASN120 3.4 53.5 1.0
N A:CAF65 3.5 43.7 1.0
OD1 A:ASN120 3.6 69.6 1.0
CG A:ASN120 3.7 65.3 1.0
OE1 A:GLU92 3.8 67.9 1.0
CA A:CAF65 3.8 48.7 1.0
O A:HOH409 3.9 50.7 1.0
CD1 A:LEU74 4.1 65.7 1.0
CG A:GLU92 4.1 64.9 1.0
CD A:GLU92 4.1 64.1 1.0
C A:ASP64 4.1 45.4 1.0
OG1 A:THR97 4.5 47.0 1.0
CA A:ASP64 4.7 48.9 1.0
CB A:ASN120 4.8 61.9 1.0
O A:ASP64 4.9 48.3 1.0
OE2 A:GLU92 4.9 61.1 1.0
C A:CAF65 5.0 50.4 1.0

Arsenic binding site 2 out of 2 in 4o55

Go back to Arsenic Binding Sites List in 4o55
Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As130

b:63.0
occ:1.00
AS A:CAF130 0.0 63.0 1.0
O1 A:CAF130 1.8 62.5 1.0
CE1 A:CAF130 2.0 55.4 1.0
SG A:CAF130 2.2 53.2 1.0
CB A:CAF130 3.0 49.8 1.0
N A:GLN137 3.9 0.3 1.0
C A:LYS136 4.2 0.6 1.0
CG2 A:ILE135 4.2 50.8 1.0
CA A:GLN137 4.2 0.1 1.0
O A:ILE135 4.3 58.0 1.0
CA A:CAF130 4.4 51.6 1.0
CB A:GLN137 4.4 0.1 1.0
CA A:LYS136 4.6 0.9 1.0
O A:LYS136 4.6 1.0 1.0
C A:ILE135 4.6 48.7 1.0
CB A:ILE135 4.6 49.7 1.0
O A:HOH440 4.8 76.9 1.0
N A:LYS136 4.8 0.2 1.0
CD2 A:PHE121 4.9 57.3 1.0
N A:CAF130 4.9 46.2 1.0

Reference:

A.Sharma, A.Slaughter, N.Jena, L.Feng, J.J.Kessl, H.J.Fadel, N.Malani, F.Male, L.Wu, E.Poeschla, F.D.Bushman, J.R.Fuchs, M.Kvaratskhelia. A New Class of Multimerization Selective Inhibitors of Hiv-1 Integrase. Plos Pathog. V. 10 04171 2014.
ISSN: ISSN 1553-7366
PubMed: 24874515
DOI: 10.1371/JOURNAL.PPAT.1004171
Page generated: Sat Dec 12 01:44:51 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