Arsenic in PDB 6eb2: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid, PDB code: 6eb2 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)	45.50 / 2.49
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.097, 72.097, 66.427, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 24.8

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid (pdb code 6eb2). 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)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid, PDB code: 6eb2:
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)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)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)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:35.9 occ:1.00 AS A:CAF65 0.0 35.9 1.0 O1 A:CAF65 1.6 33.6 1.0 CE2 A:CAF65 2.0 38.5 1.0 CE1 A:CAF65 2.0 43.6 1.0 SG A:CAF65 2.2 34.2 1.0 CB A:CAF65 3.2 35.6 1.0 OD1 A:ASN120 3.2 35.5 1.0 N A:CAF65 3.5 28.9 1.0 CG A:ASN120 3.6 36.1 1.0 ND2 A:ASN120 3.7 33.2 1.0 OE1 A:GLU92 3.7 39.2 1.0 CA A:CAF65 3.9 34.4 1.0 C A:ASP64 4.0 31.7 1.0 CG A:GLU92 4.1 38.1 1.0 CD A:GLU92 4.2 40.1 1.0 O A:HOH413 4.4 34.5 1.0 OG1 A:THR97 4.6 32.2 1.0 O A:ASP64 4.6 32.0 1.0 CA A:ASP64 4.6 31.6 1.0 CB A:ASN120 4.7 36.5 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)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)-[1-(1-Benzyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2H-1- Benzopyran-6-Yl)Isoquinolin-4-Yl](Tert-Butoxy)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:48.3 occ:1.00 AS A:CAF130 0.0 48.3 1.0 O1 A:CAF130 1.6 41.9 1.0 CE1 A:CAF130 1.9 39.7 1.0 CE2 A:CAF130 2.0 42.7 1.0 SG A:CAF130 2.2 38.2 1.0 CB A:CAF130 3.2 35.3 1.0 CG2 A:VAL113 4.2 35.4 1.0 O A:ILE135 4.5 34.5 1.0 CG1 A:VAL126 4.5 30.8 1.0 CA A:CAF130 4.6 32.9 1.0 CG2 A:ILE135 4.8 31.2 1.0 O A:LYS136 4.8 37.8 1.0 C A:LYS136 4.8 36.5 1.0 CB A:GLN137 4.8 40.2 1.0 CG A:PHE121 4.9 34.4 1.0 N A:GLN137 4.9 39.4 1.0 O A:VAL126 4.9 39.5 1.0 CD2 A:PHE121 4.9 37.1 1.0 CA A:GLN137 5.0 47.8 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