Iodine in PDB 7rhn: Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir

The structure of Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir, PDB code: 7rhn 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)	45.48 / 2.46
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	89.73, 89.73, 56.092, 90, 90, 120
R / Rfree (%)	24.2 / 28.8

The structure of Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir also contains other interesting chemical elements:

Chlorine	(Cl)	6 atoms
Fluorine	(F)	20 atoms

The binding sites of Iodine atom in the Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir (pdb code 7rhn). 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 Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir, PDB code: 7rhn:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir


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 Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir within 5.0Å range: probe atom residue distance (Å) B Occ C:I302 b:111.6 occ:1.00 CG C:ARG18 3.7 46.1 1.0 CD C:PRO17 3.9 30.6 1.0 N C:ARG18 3.9 29.5 1.0 CB C:ARG18 4.1 37.2 1.0 CB C:SER16 4.3 43.7 1.0 N C:PRO17 4.4 37.1 1.0 CG C:PRO17 4.4 36.3 1.0 CB C:PRO17 4.5 36.2 1.0 O C:HOH445 4.5 53.0 1.0 OG C:SER16 4.5 43.6 1.0 CA C:ARG18 4.6 35.5 1.0 C C:PRO17 4.8 34.1 1.0 CA C:PRO17 4.8 34.4 1.0

Iodine binding site 2 out of 3 in the Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir


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 Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir within 5.0Å range: probe atom residue distance (Å) B Occ C:I303 b:76.4 occ:1.00 OE1 C:GLU35 3.5 38.6 1.0 NH1 C:ARG173 3.6 38.2 1.0 CD C:ARG173 3.9 39.1 1.0 CG C:LYS170 4.0 35.0 1.0 CD C:PRO34 4.2 32.5 1.0 OG C:SER33 4.3 38.2 1.0 CG C:PRO34 4.4 35.2 1.0 CD C:GLU35 4.4 39.5 1.0 CZ C:ARG173 4.5 39.7 1.0 CB C:PRO34 4.6 35.5 1.0 CB C:LYS170 4.6 30.9 1.0 CA C:LYS170 4.6 32.1 1.0 NE C:ARG173 4.7 40.2 1.0 O C:LYS170 4.9 38.1 1.0 N C:GLU35 4.9 31.6 1.0 OE2 C:GLU35 4.9 35.3 1.0 CD C:LYS170 5.0 49.7 1.0

Iodine binding site 3 out of 3 in the Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir


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 Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir within 5.0Å range: probe atom residue distance (Å) B Occ C:I304 b:92.1 occ:1.00 O C:HOH445 3.3 53.0 1.0 O C:PRO17 3.7 35.4 1.0 CB C:ASN21 3.9 31.9 1.0 C C:PRO17 4.0 34.1 1.0 CB C:PRO17 4.2 36.2 1.0 N C:ARG18 4.3 29.5 1.0 CG C:ASN21 4.3 39.8 1.0 CA C:ARG18 4.4 35.5 1.0 ND2 C:ASN21 4.5 43.2 1.0 CA C:PRO17 4.7 34.4 1.0 CG C:ARG18 4.8 46.1 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