Iodine in PDB 7rj4: Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer

The structure of Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer, PDB code: 7rj4 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)	46.32 / 3.32
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	159.089, 159.089, 56.984, 90, 90, 120
R / Rfree (%)	27.8 / 33.1

The structure of Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer also contains other interesting chemical elements:

Fluorine	(F)	30 atoms
Chlorine	(Cl)	21 atoms

The binding sites of Iodine atom in the Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer (pdb code 7rj4). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer, PDB code: 7rj4:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca 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 Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:I308 b:80.2 occ:1.00 CD A:PRO157 3.5 105.1 1.0 N A:LYS158 3.6 81.9 1.0 CA A:GLY156 3.6 95.1 1.0 N A:GLU159 3.7 80.2 1.0 N A:PRO157 3.8 99.5 1.0 C A:GLY156 3.9 99.0 1.0 C A:LYS158 4.0 72.9 1.0 CB A:GLU159 4.1 82.8 1.0 CA A:LYS158 4.1 83.5 1.0 CG A:PRO157 4.2 102.7 1.0 CB A:LYS158 4.3 82.3 1.0 CA A:GLU159 4.3 74.3 1.0 C A:PRO157 4.6 89.8 1.0 O A:GLY156 4.7 96.1 1.0 CA A:PRO157 4.7 94.7 1.0 N A:GLY156 4.7 82.2 1.0 O A:LYS158 4.8 65.6 1.0

Iodine binding site 2 out of 3 in the Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca 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 Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ B:I308 b:153.4 occ:1.00 N B:LYS158 3.2 139.5 1.0 N B:GLU159 3.2 123.9 1.0 CA B:GLY156 3.6 130.0 1.0 C B:LYS158 3.6 132.8 1.0 C B:GLY156 3.7 131.0 1.0 N B:PRO157 3.7 136.4 1.0 CD B:PRO157 3.7 139.1 1.0 CA B:LYS158 3.7 133.2 1.0 CB B:GLU159 3.8 123.9 1.0 CB B:LYS158 3.9 137.9 1.0 CA B:GLU159 3.9 112.0 1.0 CG B:PRO157 4.3 137.5 1.0 C B:PRO157 4.3 133.5 1.0 O B:GLY156 4.3 127.9 1.0 O B:LYS158 4.5 131.9 1.0 CA B:PRO157 4.5 134.9 1.0 N B:GLY156 4.6 121.9 1.0

Iodine binding site 3 out of 3 in the Co-Crystal Structure of Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca 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 Lenacapavir Bound to N74D Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ C:I308 b:107.7 occ:1.00 N C:LYS158 3.7 78.0 1.0 CD C:PRO157 3.8 100.4 1.0 CA C:GLY156 3.9 98.0 1.0 N C:GLU159 3.9 74.8 1.0 N C:PRO157 4.0 88.5 1.0 C C:GLY156 4.1 95.8 1.0 C C:LYS158 4.2 75.7 1.0 CA C:LYS158 4.2 78.5 1.0 CB C:GLU159 4.3 72.0 1.0 CB C:LYS158 4.3 71.1 1.0 CG C:PRO157 4.3 99.6 1.0 CA C:GLU159 4.5 70.7 1.0 C C:PRO157 4.8 80.8 1.0 O C:GLY156 4.8 98.1 1.0 O C:LYS158 4.9 74.2 1.0 CA C:PRO157 4.9 91.6 1.0 N C:GLY156 4.9 97.9 1.0

S.M.Bester, D.Adu-Ampratwum, A.S.Annamalai, G.Wei, L.Briganti, B.C.Murphy, R.Haney, J.R.Fuchs, M.Kvaratskhelia. Structural and Mechanistic Bases of Viral Resistance to Hiv-1 Capsid Inhibitor Lenacapavir. Mbio V. 13 80422 2022.
ISSN: ESSN 2150-7511
PubMed: 36190128
DOI: 10.1128/MBIO.01804-22