Arsenic in PDB 6nuj: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Bi-224436

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Bi-224436, PDB code: 6nuj was solved by J.J.Lindenberger, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.37 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.211, 72.211, 66.079, 90.00, 90.00, 120.00
R / Rfree (%)	21.9 / 24.4

The binding sites of Arsenic atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Bi-224436 (pdb code 6nuj). 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 Bi-224436, PDB code: 6nuj:
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 Bi-224436


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 Bi-224436 within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:28.1 occ:1.00 AS A:CAF65 0.0 28.1 1.0 O1 A:CAF65 1.6 43.4 1.0 CE2 A:CAF65 2.0 33.1 1.0 CE1 A:CAF65 2.0 64.2 1.0 SG A:CAF65 2.2 19.5 1.0 CB A:CAF65 3.2 21.1 1.0 N A:CAF65 3.4 11.3 1.0 OD1 A:ASN120 3.6 25.9 1.0 ND2 A:ASN120 3.7 18.6 1.0 CG A:ASN120 3.7 33.6 1.0 CA A:CAF65 3.9 20.0 1.0 OE2 A:GLU92 3.9 50.4 1.0 C A:ASP64 4.1 20.2 1.0 CD A:GLU92 4.2 35.0 1.0 CG A:GLU92 4.4 30.4 1.0 OG1 A:THR97 4.6 19.3 1.0 CB A:ASN120 4.6 17.2 1.0 CA A:ASP64 4.6 17.2 1.0 OE1 A:GLU92 4.7 32.9 1.0 O A:ASP64 4.8 21.8 1.0

Arsenic binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Bi-224436


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 Bi-224436 within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:36.1 occ:1.00 AS A:CAF130 0.0 36.1 1.0 O1 A:CAF130 1.6 38.9 1.0 CE1 A:CAF130 2.0 34.4 1.0 CE2 A:CAF130 2.0 48.1 1.0 SG A:CAF130 2.2 24.1 1.0 CB A:CAF130 3.2 22.6 1.0 O A:ILE135 4.5 22.0 1.0 CA A:CAF130 4.6 18.9 1.0 CG2 A:ILE135 4.6 24.7 1.0 CG1 A:VAL126 4.6 21.6 1.0 CD2 A:PHE121 4.8 28.8 1.0 N A:GLN137 4.8 44.7 1.0 C A:LYS136 4.9 38.0 1.0 CG A:PHE121 4.9 29.0 1.0 O A:LYS136 4.9 35.1 1.0 O A:VAL126 5.0 17.0 1.0 CB A:ILE135 5.0 18.3 1.0

P.C.Koneru, A.C.Francis, N.Deng, S.V.Rebensburg, A.C.Hoyte, J.Lindenberger, D.Adu-Ampratwum, R.C.Larue, M.F.Wempe, A.N.Engelman, D.Lyumkis, J.R.Fuchs, R.M.Levy, G.B.Melikyan, M.Kvaratskhelia. Hiv-1 Integrase Tetramers Are the Antiviral Target of Pyridine-Based Allosteric Integrase Inhibitors. Elife V. 8 2019.
ISSN: ESSN 2050-084X
PubMed: 31120420
DOI: 10.7554/ELIFE.46344