Chlorine in PDB 8fa0: Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist, PDB code: 8fa0 was solved by Y.D.Kwon, P.D.Kwong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.35 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.213, 66.97, 90.351, 90, 90, 90
R / Rfree (%)	24.3 / 29.8

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist (pdb code 8fa0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist, PDB code: 8fa0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:82.4 occ:1.00 CL17 A:XKR509 0.0 82.4 1.0 C16 A:XKR509 1.7 74.4 1.0 C14 A:XKR509 2.7 72.8 1.0 C18 A:XKR509 2.7 71.0 1.0 F19 A:XKR509 2.9 69.8 1.0 F15 A:XKR509 2.9 71.4 1.0 CA A:PHE376 3.4 44.5 1.0 N A:PHE376 3.5 44.5 1.0 C A:PHE376 3.7 46.4 1.0 C A:SER375 3.9 46.9 1.0 C13 A:XKR509 4.0 70.8 1.0 C20 A:XKR509 4.0 70.1 1.0 O A:PHE376 4.1 45.6 1.0 CD2 A:PHE382 4.1 46.5 1.0 O A:VAL255 4.1 48.4 1.0 O A:SER375 4.2 44.8 1.0 N A:ASN377 4.2 45.6 1.0 CB A:SER375 4.3 60.7 1.0 CE2 A:PHE382 4.3 47.8 1.0 CG1 A:VAL255 4.6 47.9 1.0 C12 A:XKR509 4.6 68.4 1.0 OG A:SER375 4.7 69.9 1.0 H201 A:XKR509 4.7 84.2 1.0 H131 A:XKR509 4.7 85.0 1.0 CH2 A:TRP112 4.7 45.9 1.0 CA A:SER375 4.7 51.0 1.0 C A:VAL255 4.7 46.3 1.0 CB A:PHE376 4.8 44.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Nbd-14208, An Hiv-1 GP120 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:56.0 occ:1.00 CL17 A:XKR510 0.0 56.0 1.0 C16 A:XKR510 1.7 57.1 1.0 C18 A:XKR510 2.7 57.2 1.0 C14 A:XKR510 2.8 57.3 1.0 F19 A:XKR510 2.9 58.7 1.0 F15 A:XKR510 3.0 57.9 1.0 SD A:MET434 3.5 78.2 1.0 CB A:VAL120 3.7 63.4 1.0 CG2 A:VAL120 3.7 62.7 1.0 CG1 A:VAL120 3.8 65.4 1.0 CB A:MET434 3.9 64.7 1.0 C13 A:XKR510 4.1 57.6 1.0 C20 A:XKR510 4.1 58.1 1.0 CG A:MET434 4.1 69.8 1.0 CE A:MET434 4.3 81.2 1.0 C12 A:XKR510 4.7 58.6 1.0 H131 A:XKR510 4.7 69.1 1.0 H201 A:XKR510 4.7 69.7 1.0 O A:HOH601 4.8 76.6 1.0

F.Curreli, Y.D.Kwon, I.Nicolau, G.Burgos, A.Altieri, A.V.Kurkin, R.Verardi, P.D.Kwong, A.K.Debnath. Antiviral Activity and Crystal Structures of Hiv-1 GP120 Antagonists. Int J Mol Sci V. 23 2022.
ISSN: ESSN 1422-0067
PubMed: 36555641
DOI: 10.3390/IJMS232415999