Chlorine 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:

Iodine	(I)	3 atoms
Fluorine	(F)	20 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Co-Crystal Structure of Q67H Mutant of Disulfide Stabilized Hiv-1 Ca Hexamer and Lenacapavir, PDB code: 7rhn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 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 Chlorine with other atoms in the Cl 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:Cl301 b:58.4 occ:0.72 CL47 C:QNG301 0.0 58.4 0.7 CL47 C:QNG301 0.1 57.8 0.3 C10 C:QNG301 1.7 61.3 0.3 C10 C:QNG301 1.8 61.4 0.7 C11 C:QNG301 2.7 57.2 0.3 C09 C:QNG301 2.7 64.3 0.3 C11 C:QNG301 2.8 57.3 0.7 C09 C:QNG301 2.8 64.4 0.7 OD1 C:ASN74 3.0 45.4 1.0 N17 C:QNG301 3.2 64.1 0.7 N17 C:QNG301 3.2 64.1 0.3 C16 C:QNG301 3.3 66.3 0.3 C16 C:QNG301 3.3 66.4 0.7 CG2 C:ILE73 3.4 37.7 1.0 O C:HOH418 3.7 34.8 1.0 CG C:ASN74 3.8 43.7 1.0 O C:LYS70 3.8 39.9 1.0 CB C:ILE73 3.9 38.5 1.0 C12 C:QNG301 4.0 57.3 0.3 C08 C:QNG301 4.0 63.5 0.3 C08 C:QNG301 4.1 63.6 0.7 C12 C:QNG301 4.1 57.4 0.7 ND2 C:ASN74 4.2 56.1 1.0 CA C:LYS70 4.2 38.1 1.0 CB C:LYS70 4.3 42.8 1.0 N C:ASN74 4.4 34.6 1.0 C C:LYS70 4.5 38.4 1.0 C07 C:QNG301 4.5 59.5 0.3 S48 C:QNG301 4.6 76.4 0.3 C07 C:QNG301 4.6 59.6 0.7 N15 C:QNG301 4.6 66.4 0.3 S48 C:QNG301 4.6 77.6 0.7 N15 C:QNG301 4.6 66.4 0.7 O51 C:QNG301 4.6 70.0 0.3 CD1 C:ILE73 4.7 35.8 1.0 O51 C:QNG301 4.7 70.7 0.7 C C:ILE73 4.8 39.7 1.0 CG C:LYS70 4.8 46.7 1.0 CG1 C:ILE73 4.9 33.0 1.0 CA C:ILE73 4.9 36.2 1.0 CA C:ASN74 4.9 37.1 1.0 CB C:ALA105 4.9 35.8 1.0 N14 C:QNG301 4.9 64.4 0.3 CB C:ASN74 4.9 38.0 1.0 N14 C:QNG301 5.0 64.5 0.7

Chlorine binding site 2 out of 6 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 Chlorine with other atoms in the Cl 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:Cl301 b:57.8 occ:0.28 CL47 C:QNG301 0.0 57.8 0.3 CL47 C:QNG301 0.1 58.4 0.7 C10 C:QNG301 1.8 61.3 0.3 C10 C:QNG301 1.9 61.4 0.7 C11 C:QNG301 2.8 57.2 0.3 C09 C:QNG301 2.8 64.3 0.3 C09 C:QNG301 2.8 64.4 0.7 C11 C:QNG301 2.9 57.3 0.7 OD1 C:ASN74 3.0 45.4 1.0 N17 C:QNG301 3.2 64.1 0.7 N17 C:QNG301 3.2 64.1 0.3 C16 C:QNG301 3.4 66.3 0.3 C16 C:QNG301 3.4 66.4 0.7 CG2 C:ILE73 3.4 37.7 1.0 O C:HOH418 3.7 34.8 1.0 CG C:ASN74 3.7 43.7 1.0 O C:LYS70 3.8 39.9 1.0 CB C:ILE73 3.9 38.5 1.0 C08 C:QNG301 4.1 63.5 0.3 C12 C:QNG301 4.1 57.3 0.3 ND2 C:ASN74 4.1 56.1 1.0 C08 C:QNG301 4.1 63.6 0.7 C12 C:QNG301 4.2 57.4 0.7 CA C:LYS70 4.2 38.1 1.0 CB C:LYS70 4.3 42.8 1.0 N C:ASN74 4.3 34.6 1.0 C C:LYS70 4.4 38.4 1.0 S48 C:QNG301 4.6 76.4 0.3 S48 C:QNG301 4.6 77.6 0.7 C07 C:QNG301 4.6 59.5 0.3 O51 C:QNG301 4.6 70.0 0.3 N15 C:QNG301 4.6 66.4 0.3 N15 C:QNG301 4.7 66.4 0.7 C07 C:QNG301 4.7 59.6 0.7 O51 C:QNG301 4.7 70.7 0.7 C C:ILE73 4.7 39.7 1.0 CD1 C:ILE73 4.8 35.8 1.0 CA C:ASN74 4.9 37.1 1.0 CG C:LYS70 4.9 46.7 1.0 CB C:ASN74 4.9 38.0 1.0 CA C:ILE73 4.9 36.2 1.0 CG1 C:ILE73 4.9 33.0 1.0 CB C:ALA105 5.0 35.8 1.0 N14 C:QNG301 5.0 64.4 0.3

Chlorine binding site 3 out of 6 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 Chlorine with other atoms in the Cl 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:Cl305 b:60.6 occ:1.00 C30 C:QNG301 3.4 54.8 0.3 O C:HOH430 3.5 51.8 1.0 C30 C:QNG301 3.6 54.7 0.7 O59 C:QNG301 3.9 45.1 0.7 CG C:ASN57 4.0 44.2 1.0 ND2 C:ASN57 4.1 45.7 1.0 OD1 C:ASN57 4.2 44.5 1.0 CB C:ASN57 4.2 35.6 1.0 C28 C:QNG301 4.4 57.4 0.3 N43 C:QNG301 4.4 54.7 0.3 N43 C:QNG301 4.4 54.8 0.7 C28 C:QNG301 4.5 58.1 0.7 N33 C:QNG301 4.6 54.3 0.3 N33 C:QNG301 4.8 54.6 0.7 C56 C:QNG301 4.9 43.0 0.3

Chlorine binding site 4 out of 6 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl306 b:49.2 occ:1.00 O C:HOH441 3.9 45.8 1.0 CD C:PRO125 4.2 35.5 1.0 CH2 C:TRP80 4.2 40.9 1.0 CG2 C:ILE124 4.4 36.1 1.0 CD1 C:ILE129 4.5 43.0 1.0 CA C:ILE124 5.0 47.0 1.0

Chlorine binding site 5 out of 6 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl307 b:28.0 occ:1.00 OE1 C:GLN219 3.4 87.9 1.0 NH1 C:ARG162 3.8 58.6 1.0 CD C:ARG162 4.0 53.2 1.0 O C:HOH425 4.2 35.2 1.0 CE C:MET215 4.3 42.7 1.0 CB C:ARG162 4.3 48.2 1.0 O C:MET215 4.4 42.2 1.0 CD C:GLN219 4.4 90.0 1.0 CB C:MET215 4.6 37.4 1.0 CZ C:ARG162 4.6 69.1 1.0 CG C:ARG162 4.7 47.9 1.0 NE C:ARG162 4.7 65.3 1.0 CG C:GLN219 4.9 76.2 1.0 C C:MET215 4.9 48.7 1.0 CB C:GLN219 5.0 59.8 1.0

Chlorine binding site 6 out of 6 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl308 b:15.1 occ:1.00 O C:GLY60 2.8 44.0 1.0 CD2 C:HIS62 3.6 31.8 1.0 CG1 C:VAL27 3.8 29.2 1.0 NE2 C:HIS62 3.9 38.5 1.0 CG C:GLU28 3.9 41.6 1.0 C C:GLY60 4.0 42.5 1.0 CA C:GLU28 4.0 36.5 1.0 N C:GLU28 4.1 30.3 1.0 C C:VAL27 4.3 32.3 1.0 O C:VAL27 4.3 39.2 1.0 CB C:GLU28 4.5 38.6 1.0 CG1 C:VAL59 4.6 30.2 1.0 N C:GLY60 4.6 35.1 1.0 CB C:VAL27 4.6 35.2 1.0 CG C:HIS62 4.8 35.2 1.0 CA C:GLY60 4.9 33.9 1.0 CA C:GLY61 4.9 25.0 1.0 N C:GLY61 4.9 34.0 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