Iodine in PDB 6vkv: Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer

The structure of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer, PDB code: 6vkv was solved by S.M.Bester, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.26 / 2.22
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	160.050, 160.050, 57.526, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 26.9

The structure of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer also contains other interesting chemical elements:

Fluorine	(F)	60 atoms
Chlorine	(Cl)	20 atoms

The binding sites of Iodine atom in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer (pdb code 6vkv). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer, PDB code: 6vkv:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:42.8 occ:1.00 N A:LYS158 3.7 39.5 1.0 N A:GLU159 3.8 39.5 1.0 CD A:PRO157 3.8 41.0 1.0 CA A:GLY156 3.9 36.6 1.0 N A:PRO157 4.1 35.8 1.0 C A:LYS158 4.1 42.4 1.0 C A:GLY156 4.1 39.9 1.0 CB A:GLU159 4.1 39.0 1.0 CA A:LYS158 4.2 46.3 1.0 CB A:LYS158 4.2 51.1 1.0 CA A:GLU159 4.3 39.2 1.0 CG A:PRO157 4.4 40.7 1.0 O A:LYS158 4.8 40.5 1.0 C A:PRO157 4.8 39.9 1.0 O A:GLY156 4.9 37.9 1.0 CA A:PRO157 5.0 38.8 1.0 N A:GLY156 5.0 31.9 1.0

Iodine binding site 2 out of 5 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:91.5 occ:1.00 O A:PRO17 3.8 24.7 1.0 C A:PRO17 4.0 28.1 1.0 CB A:PRO17 4.0 34.1 1.0 CB A:ASN21 4.0 35.4 1.0 N A:ARG18 4.3 32.0 1.0 CG A:ASN21 4.4 46.1 1.0 CA A:ARG18 4.4 39.2 1.0 CA A:PRO17 4.6 29.8 1.0 ND2 A:ASN21 4.7 45.9 1.0

Iodine binding site 3 out of 5 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:30.0 occ:1.00 NE A:ARG18 3.7 38.6 1.0 NH2 A:ARG18 4.1 33.9 1.0 CG A:ARG18 4.2 46.9 1.0 CZ A:ARG18 4.2 25.5 1.0 CD A:ARG18 4.4 48.1 1.0 CB A:ALA22 4.5 19.9 1.0

Iodine binding site 4 out of 5 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:38.9 occ:1.00 N B:LYS158 3.7 45.0 1.0 N B:GLU159 3.7 46.0 1.0 CA B:GLY156 3.8 42.0 1.0 CD B:PRO157 3.9 42.4 1.0 C B:GLY156 4.0 42.6 1.0 C B:LYS158 4.1 52.1 1.0 N B:PRO157 4.1 42.9 1.0 CB B:GLU159 4.1 35.9 1.0 CA B:LYS158 4.2 50.8 1.0 CB B:LYS158 4.2 53.3 1.0 CA B:GLU159 4.3 41.5 1.0 CG B:PRO157 4.5 45.9 1.0 O B:GLY156 4.7 42.2 1.0 C B:PRO157 4.8 45.9 1.0 N B:GLY156 4.8 40.1 1.0 O B:LYS158 4.8 55.9 1.0 CA B:PRO157 5.0 44.3 1.0

Iodine binding site 5 out of 5 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ C:I302 b:35.6 occ:1.00 N C:LYS158 3.8 39.6 1.0 CA C:GLY156 3.8 30.7 1.0 N C:GLU159 3.9 34.9 1.0 CD C:PRO157 3.9 43.7 1.0 N C:PRO157 4.0 37.9 1.0 C C:GLY156 4.1 32.0 1.0 C C:LYS158 4.2 38.3 1.0 CB C:GLU159 4.2 35.1 1.0 CA C:LYS158 4.3 39.4 1.0 CB C:LYS158 4.3 46.6 1.0 CA C:GLU159 4.4 31.8 1.0 CG C:PRO157 4.5 42.5 1.0 C C:PRO157 4.8 37.7 1.0 O C:GLY156 4.8 31.2 1.0 O C:LYS158 4.9 37.6 1.0 N C:GLY156 4.9 27.4 1.0 CA C:PRO157 5.0 39.4 1.0

S.M.Bester, G.Wei, H.Zhao, D.Adu-Ampratwum, N.Iqbal, V.V.Courouble, A.C.Francis, A.S.Annamalai, P.K.Singh, N.Shkriabai, P.Van Blerkom, J.Morrison, E.M.Poeschla, A.N.Engelman, G.B.Melikyan, P.R.Griffin, J.R.Fuchs, F.J.Asturias, M.Kvaratskhelia. Structural and Mechanistic Bases For A Potent Hiv-1 Capsid Inhibitor. Science V. 370 360 2020.
ISSN: ESSN 1095-9203
PubMed: 33060363
DOI: 10.1126/SCIENCE.ABB4808