Arsenic in PDB 6eb1: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid, PDB code: 6eb1 was solved by J.J.Lindenberger, M.Kobe, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.64 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.338, 72.338, 66.619, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 24.1

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid (pdb code 6eb1). 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[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid, PDB code: 6eb1:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic 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[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:25.0 occ:1.00 AS A:CAF65 0.0 25.0 1.0 O1 A:CAF65 1.6 36.7 1.0 CE2 A:CAF65 2.0 22.3 1.0 CE1 A:CAF65 2.0 21.0 1.0 SG A:CAF65 2.2 20.5 1.0 CB A:CAF65 3.2 25.1 1.0 N A:CAF65 3.5 15.2 1.0 OD1 A:ASN120 3.6 23.9 1.0 CG A:ASN120 3.8 25.5 1.0 ND2 A:ASN120 3.8 18.9 1.0 O A:HOH406 3.9 29.4 1.0 CA A:CAF65 3.9 21.7 1.0 O A:HOH404 3.9 20.0 1.0 OE1 A:GLU92 4.1 28.9 1.0 C A:ASP64 4.1 19.2 1.0 CG A:GLU92 4.2 28.8 1.0 OG1 A:THR97 4.5 18.9 1.0 CD A:GLU92 4.6 27.1 1.0 CA A:ASP64 4.6 20.0 1.0 CB A:ASN120 4.7 23.1 1.0 O A:ASP64 4.8 22.4 1.0 CG A:LEU74 4.9 21.3 1.0 CD1 A:LEU74 5.0 21.6 1.0 O A:HOH416 5.0 26.8 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic 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[3-(3,4-Dihydro-2H-1-Benzopyran-6-Yl)-1- Phenylisoquinolin-4-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:33.4 occ:1.00 AS A:CAF130 0.0 33.4 1.0 O1 A:CAF130 1.6 20.0 1.0 CE1 A:CAF130 1.9 32.0 1.0 CE2 A:CAF130 2.0 30.4 1.0 SG A:CAF130 2.2 18.4 1.0 CB A:CAF130 3.2 15.8 1.0 CG1 A:VAL126 4.4 16.2 1.0 O A:ILE135 4.5 21.6 1.0 CA A:CAF130 4.5 17.7 1.0 CG2 A:ILE135 4.7 17.7 1.0 CD2 A:PHE121 4.8 21.3 1.0 O A:VAL126 4.8 18.5 1.0 OE1 A:GLN137 4.9 43.2 1.0 C A:LYS136 4.9 26.6 1.0 O A:LYS136 4.9 22.7 1.0 CG A:PHE121 4.9 22.1 1.0 N A:GLN137 4.9 31.8 1.0

T.A.Wilson, P.C.Koneru, S.V.Rebensburg, J.J.Lindenberger, M.J.Kobe, N.T.Cockroft, D.Adu-Ampratwum, R.C.Larue, M.Kvaratskhelia, J.R.Fuchs. An Isoquinoline Scaffold As A Novel Class of Allosteric Hiv-1 Integrase Inhibitors. Acs Med Chem Lett V. 10 215 2019.
ISSN: ISSN 1948-5875
PubMed: 30783506
DOI: 10.1021/ACSMEDCHEMLETT.8B00633