Chlorine 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
Iodine	(I)	5 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 20 binding sites of Chlorine where determined in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer, PDB code: 6vkv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:32.0 occ:0.51 CL47 A:QNG301 0.0 32.0 0.5 CL47 A:QNG301 0.1 31.5 0.2 C10 A:QNG301 1.8 29.0 0.2 C10 A:QNG301 1.8 28.4 0.5 C09 A:QNG301 2.7 31.8 0.2 C09 A:QNG301 2.7 31.8 0.5 C11 A:QNG301 2.8 29.4 0.5 C11 A:QNG301 2.8 29.8 0.2 N17 A:QNG301 3.0 36.9 0.2 N17 A:QNG301 3.0 36.7 0.5 OD1 A:ASN74 3.1 41.7 1.0 C16 A:QNG301 3.2 33.9 0.2 C16 A:QNG301 3.3 33.9 0.5 CG2 A:ILE73 3.5 29.7 1.0 CG A:ASN74 3.7 34.0 1.0 O A:LYS70 3.8 34.6 1.0 ND2 A:ASN74 3.9 32.2 1.0 O A:HOH438 3.9 31.5 1.0 CB A:ILE73 4.0 32.3 1.0 C08 A:QNG301 4.0 32.4 0.2 C08 A:QNG301 4.0 32.4 0.5 C12 A:QNG301 4.1 31.5 0.5 C12 A:QNG301 4.1 31.3 0.2 CB A:LYS70 4.2 36.9 1.0 CG A:LYS70 4.2 40.9 1.0 CA A:LYS70 4.3 32.6 1.0 CD A:LYS70 4.4 44.3 1.0 N A:ASN74 4.4 32.1 1.0 C A:LYS70 4.5 33.4 1.0 N15 A:QNG301 4.5 33.4 0.2 N15 A:QNG301 4.6 33.4 0.5 C07 A:QNG301 4.6 31.9 0.2 C07 A:QNG301 4.6 31.9 0.5 S48 A:QNG301 4.6 40.1 0.2 S48 A:QNG301 4.6 40.5 0.5 CB A:ASN74 4.8 28.6 1.0 CD1 A:ILE73 4.8 34.0 1.0 C A:ILE73 4.8 32.9 1.0 CG2 A:THR107 4.9 40.6 1.0 CA A:ASN74 4.9 29.8 1.0 N14 A:QNG301 4.9 33.6 0.2 O51 A:QNG301 4.9 41.2 0.2 N14 A:QNG301 4.9 33.7 0.5 CB A:ALA105 4.9 29.6 1.0

Chlorine binding site 2 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:31.5 occ:0.25 CL47 A:QNG301 0.0 31.5 0.2 CL47 A:QNG301 0.1 32.0 0.5 C10 A:QNG301 1.8 29.0 0.2 C10 A:QNG301 1.8 28.4 0.5 C09 A:QNG301 2.8 31.8 0.2 C11 A:QNG301 2.8 29.4 0.5 C11 A:QNG301 2.8 29.8 0.2 C09 A:QNG301 2.8 31.8 0.5 OD1 A:ASN74 3.1 41.7 1.0 N17 A:QNG301 3.1 36.9 0.2 N17 A:QNG301 3.1 36.7 0.5 C16 A:QNG301 3.3 33.9 0.2 C16 A:QNG301 3.3 33.9 0.5 CG2 A:ILE73 3.4 29.7 1.0 CG A:ASN74 3.7 34.0 1.0 O A:HOH438 3.8 31.5 1.0 O A:LYS70 3.8 34.6 1.0 ND2 A:ASN74 3.9 32.2 1.0 CB A:ILE73 3.9 32.3 1.0 C08 A:QNG301 4.1 32.4 0.2 C12 A:QNG301 4.1 31.5 0.5 C12 A:QNG301 4.1 31.3 0.2 C08 A:QNG301 4.1 32.4 0.5 CB A:LYS70 4.3 36.9 1.0 CA A:LYS70 4.3 32.6 1.0 CG A:LYS70 4.3 40.9 1.0 N A:ASN74 4.4 32.1 1.0 CD A:LYS70 4.5 44.3 1.0 C A:LYS70 4.5 33.4 1.0 C07 A:QNG301 4.6 31.9 0.2 N15 A:QNG301 4.6 33.4 0.2 C07 A:QNG301 4.6 31.9 0.5 N15 A:QNG301 4.6 33.4 0.5 S48 A:QNG301 4.7 40.1 0.2 S48 A:QNG301 4.7 40.5 0.5 C A:ILE73 4.8 32.9 1.0 CB A:ASN74 4.8 28.6 1.0 CD1 A:ILE73 4.8 34.0 1.0 CA A:ASN74 4.8 29.8 1.0 CB A:ALA105 4.8 29.6 1.0 CG2 A:THR107 4.8 40.6 1.0 N14 A:QNG301 5.0 33.6 0.2 CA A:ILE73 5.0 31.9 1.0 CG1 A:ILE73 5.0 28.7 1.0 N14 A:QNG301 5.0 33.7 0.5

Chlorine binding site 3 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:32.8 occ:1.00 N A:GLY61 3.8 44.4 1.0 CG A:GLN63 3.8 30.7 1.0 CD A:GLN63 3.9 35.8 1.0 OE1 A:GLN63 4.0 34.0 1.0 NE2 A:GLN63 4.3 29.9 1.0 CA A:GLY60 4.4 48.3 1.0 CA A:GLY61 4.6 32.2 1.0 C A:GLY60 4.7 45.1 1.0 O A:VAL59 4.7 38.4 1.0

Chlorine binding site 4 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:27.8 occ:1.00 O A:HOH466 2.8 53.2 1.0 O A:GLY106 3.1 34.7 1.0 ND2 A:ASN53 3.6 30.6 1.0 CA A:GLN50 3.7 28.8 1.0 CG A:GLN50 3.8 37.6 1.0 CB A:GLN50 3.9 32.6 1.0 NE2 A:GLN114 3.9 27.8 1.0 C A:GLY106 3.9 33.7 1.0 CA A:GLY106 4.0 33.2 1.0 N A:GLN50 4.2 23.9 1.0 C03 A:QNG301 4.2 32.1 0.5 C03 A:QNG301 4.2 32.3 0.2 CG A:ASN53 4.6 30.2 1.0 O A:SER109 4.6 32.5 1.0 CB A:ASN53 4.6 18.5 1.0 C A:PRO49 4.6 25.9 1.0 O A:PRO49 4.7 27.1 1.0 C04 A:QNG301 4.7 31.8 0.2 C04 A:QNG301 4.8 31.8 0.5 C A:GLN50 4.9 23.4 1.0 CD A:GLN114 4.9 27.2 1.0 C02 A:QNG301 4.9 33.2 0.5 C58 A:QNG301 5.0 33.5 0.5 OE1 A:GLN114 5.0 26.8 1.0 C02 A:QNG301 5.0 33.2 0.2

Chlorine binding site 5 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:24.6 occ:1.00 O A:HOH430 2.4 37.2 1.0 NH2 A:ARG162 3.2 60.2 1.0 CE A:MET215 3.7 48.9 1.0 CZ A:ARG162 3.8 60.3 1.0 NE A:ARG162 3.8 59.9 1.0 OE1 A:GLN219 4.0 80.1 1.0 O A:HOH448 4.1 50.0 1.0 O A:MET215 4.3 49.8 1.0 CG A:GLN219 4.3 77.1 1.0 CB A:ARG162 4.3 43.8 1.0 CB A:MET215 4.4 38.4 1.0 CD A:GLN219 4.6 82.2 1.0 C A:MET215 4.8 45.5 1.0 NH1 A:ARG162 4.8 60.1 1.0 CD A:ARG162 4.9 55.6 1.0 CG A:ARG162 5.0 51.4 1.0

Chlorine binding site 6 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


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 Gs-6207 Bound to Hiv-1 Capsid Hexamer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:37.5 occ:1.00 CD A:PRO17 3.8 37.2 1.0 CB A:ARG18 3.8 41.2 1.0 N A:ARG18 3.9 32.0 1.0 CB A:SER16 4.1 34.1 1.0 N A:PRO17 4.3 34.7 1.0 CG A:PRO17 4.3 37.9 1.0 CA A:ARG18 4.5 39.2 1.0 OG A:SER16 4.5 40.6 1.0 CB A:PRO17 4.5 34.1 1.0 CD A:ARG18 4.8 48.1 1.0 CA A:PRO17 4.8 29.8 1.0 C A:PRO17 4.8 28.1 1.0 CA A:SER16 4.9 32.2 1.0 C A:SER16 4.9 33.9 1.0 CG A:ARG18 4.9 46.9 1.0

Chlorine binding site 7 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 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:Cl301 b:33.0 occ:0.38 CL47 B:QNG301 0.0 33.0 0.4 CL47 B:QNG301 0.5 34.5 0.3 C10 B:QNG301 1.5 30.6 0.3 C10 B:QNG301 1.8 29.8 0.4 C09 B:QNG301 2.4 30.8 0.3 C11 B:QNG301 2.5 29.9 0.3 C11 B:QNG301 2.8 29.7 0.4 C09 B:QNG301 2.8 30.8 0.4 OD1 B:ASN74 3.0 35.7 1.0 N17 B:QNG301 3.0 31.0 0.3 C16 B:QNG301 3.1 30.7 0.3 N17 B:QNG301 3.1 30.9 0.4 C16 B:QNG301 3.3 30.6 0.4 CG2 B:ILE73 3.5 24.4 1.0 CG B:ASN74 3.6 29.6 1.0 C08 B:QNG301 3.7 31.1 0.3 C12 B:QNG301 3.8 29.7 0.3 ND2 B:ASN74 3.8 26.7 1.0 O B:LYS70 3.9 33.8 1.0 CB B:ILE73 3.9 24.0 1.0 C12 B:QNG301 4.1 29.6 0.4 C08 B:QNG301 4.1 31.3 0.4 C07 B:QNG301 4.2 29.5 0.3 N15 B:QNG301 4.3 30.6 0.3 N B:ASN74 4.3 29.9 1.0 CB B:LYS70 4.4 36.0 1.0 CA B:LYS70 4.5 27.4 1.0 CG B:LYS70 4.5 46.0 1.0 C07 B:QNG301 4.6 29.4 0.4 C B:LYS70 4.6 27.3 1.0 N14 B:QNG301 4.6 32.3 0.3 N15 B:QNG301 4.6 30.3 0.4 CD B:LYS70 4.6 49.5 1.0 S48 B:QNG301 4.7 33.5 0.3 CB B:ASN74 4.7 31.9 1.0 CB B:ALA105 4.7 27.5 1.0 C B:ILE73 4.7 28.5 1.0 S48 B:QNG301 4.7 33.5 0.4 CG2 B:THR107 4.7 43.2 1.0 CA B:ASN74 4.7 30.3 1.0 CD1 B:ILE73 4.8 26.7 1.0 CA B:ILE73 5.0 23.2 1.0 N14 B:QNG301 5.0 32.3 0.4 CG1 B:ILE73 5.0 25.1 1.0

Chlorine binding site 8 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 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:Cl301 b:34.5 occ:0.35 CL47 B:QNG301 0.0 34.5 0.3 CL47 B:QNG301 0.5 33.0 0.4 C10 B:QNG301 1.8 30.6 0.3 C10 B:QNG301 2.2 29.8 0.4 C09 B:QNG301 2.8 30.8 0.3 C11 B:QNG301 2.8 29.9 0.3 OD1 B:ASN74 3.0 35.7 1.0 C11 B:QNG301 3.1 29.7 0.4 N17 B:QNG301 3.1 31.0 0.3 C09 B:QNG301 3.1 30.8 0.4 N17 B:QNG301 3.3 30.9 0.4 C16 B:QNG301 3.3 30.7 0.3 O B:LYS70 3.4 33.8 1.0 CG2 B:ILE73 3.4 24.4 1.0 CG B:ASN74 3.4 29.6 1.0 ND2 B:ASN74 3.6 26.7 1.0 C16 B:QNG301 3.6 30.6 0.4 CB B:ILE73 3.6 24.0 1.0 N B:ASN74 4.0 29.9 1.0 CA B:LYS70 4.0 27.4 1.0 CB B:LYS70 4.0 36.0 1.0 C08 B:QNG301 4.1 31.1 0.3 C B:LYS70 4.1 27.3 1.0 C12 B:QNG301 4.1 29.7 0.3 CG B:LYS70 4.2 46.0 1.0 CB B:ASN74 4.4 31.9 1.0 C B:ILE73 4.4 28.5 1.0 C12 B:QNG301 4.4 29.6 0.4 C08 B:QNG301 4.4 31.3 0.4 CA B:ASN74 4.5 30.3 1.0 CD B:LYS70 4.5 49.5 1.0 CD1 B:ILE73 4.5 26.7 1.0 C07 B:QNG301 4.6 29.5 0.3 CA B:ILE73 4.6 23.2 1.0 N15 B:QNG301 4.6 30.6 0.3 CG1 B:ILE73 4.7 25.1 1.0 S48 B:QNG301 4.7 33.5 0.3 S48 B:QNG301 4.8 33.5 0.4 N15 B:QNG301 4.9 30.3 0.4 C07 B:QNG301 4.9 29.4 0.4 N14 B:QNG301 5.0 32.3 0.3 O51 B:QNG301 5.0 35.1 0.4

Chlorine binding site 9 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 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:Cl303 b:38.4 occ:1.00 O B:HOH463 3.0 28.8 1.0 O B:GLY106 3.1 39.6 1.0 CA B:GLN50 3.6 23.2 1.0 ND2 B:ASN53 3.7 18.9 1.0 CB B:GLN50 3.7 23.3 1.0 NE2 B:GLN114 3.8 24.6 1.0 CG B:GLN50 3.8 27.1 1.0 C B:GLY106 3.9 34.8 1.0 CA B:GLY106 3.9 30.7 1.0 N B:GLN50 3.9 21.4 1.0 C03 B:QNG301 4.3 28.2 0.4 O B:SER109 4.4 32.5 1.0 C B:PRO49 4.5 20.9 1.0 C03 B:QNG301 4.5 28.3 0.3 O B:PRO49 4.6 22.4 1.0 CG B:ASN53 4.7 30.9 1.0 CD B:GLN114 4.7 28.3 1.0 OE1 B:GLN114 4.8 33.4 1.0 CB B:ASN53 4.8 20.1 1.0 C B:GLN50 4.9 24.3 1.0 C04 B:QNG301 4.9 28.6 0.4 CD B:GLN50 5.0 36.1 1.0

Chlorine binding site 10 out of 20 in the Co-Crystal Structure of Gs-6207 Bound to Hiv-1 Capsid Hexamer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 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:Cl304 b:19.3 occ:1.00 NH1 B:ARG162 2.9 69.9 1.0 O B:HOH416 2.9 53.8 1.0 OE1 B:GLN219 3.3 92.5 1.0 NE B:ARG162 3.3 58.8 1.0 CZ B:ARG162 3.5 65.6 1.0 CE B:MET215 3.8 47.2 1.0 CD B:GLN219 3.8 91.6 1.0 NE2 B:GLN219 4.1 94.5 1.0 O B:MET215 4.3 48.2 1.0 O B:HOH454 4.4 26.1 1.0 CB B:ARG162 4.5 37.1 1.0 CB B:MET215 4.5 40.4 1.0 CD B:ARG162 4.5 52.5 1.0 O B:HOH474 4.6 44.4 1.0 CG B:ARG162 4.8 45.9 1.0 C B:MET215 4.8 43.5 1.0 NH2 B:ARG162 4.8 66.8 1.0 CG B:GLN219 4.8 86.2 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